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CHEMDIV-ZINC04793573

 MMsINC code: MMs00956924
Type: Neutral
Formula: C34H38N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCC1CCN(CC1)Cc1cc(ccc1)C)c1c2c(n(
c1)C)cccc2
InChI:   InChI=1/C34H38N4O2/c1-23-9-8-10-25(19-23)21-38-17-15-24(16-18-38)20-35-33(39)31-27-12-4-5-13-28(27)34(40)37(3)32(31)29-22-36(2)30-14-7-6-11-26(29)30/h4-14,19,22,24,31-32H,15-18,20-21H2,1-3H3,(H,35,39)/t31-,32+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.704 g/mol  logS: -6.37625  SlogP: 6.14672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968435  Sterimol/B1: 3.86879  Sterimol/B2: 4.72157  Sterimol/B3: 6.80024
  Sterimol/B4: 7.90484  Sterimol/L: 21.3694 
 
 Surface and Volume Properties
  Accessible surface: 884.917  Positive charged surface: 608.435  Negative charged surface: 272.428  Volume: 541
  Hydrophobic surface: 827.647  Hydrophilic surface: 57.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00956925
CHEMDIV-ZINC04793573