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CHEMDIV-ZINC04793503

 MMsINC code: MMs00956878
Type: Neutral
Formula: C34H30N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)c1c2c(
n(c1)C)cccc2
InChI:   InChI=1/C34H30N4O2/c1-4-38-29-16-10-8-11-22(29)26-19-21(17-18-30(26)38)35-33(39)31-24-13-5-6-14-25(24)34(40)37(3)32(31)27-20-36(2)28-15-9-7-12-23(27)28/h5-20,31-32H,4H2,1-3H3,(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)=123.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.64 g/mol  logS: -7.78949  SlogP: 7.5764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952999  Sterimol/B1: 2.84963  Sterimol/B2: 5.62311  Sterimol/B3: 7.20409
  Sterimol/B4: 7.33041  Sterimol/L: 19.7262 
 
 Surface and Volume Properties
  Accessible surface: 833.536  Positive charged surface: 513.393  Negative charged surface: 305.02  Volume: 516.875
  Hydrophobic surface: 762.311  Hydrophilic surface: 71.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.