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CHEMDIV-ZINC04057604

 MMsINC code: MMs00924559
Type: Neutral
Formula: C26H32N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCN(CC)CC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H32N4O2/c1-5-30(6-2)16-15-27-25(31)23-19-12-7-8-13-20(19)26(32)29(4)24(23)21-17-28(3)22-14-10-9-11-18(21)22/h7-14,17,23-24H,5-6,15-16H2,1-4H3,(H,27,31)/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.568 g/mol  logS: -4.16014  SlogP: 4.0015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20657  Sterimol/B1: 3.61532  Sterimol/B2: 5.50112  Sterimol/B3: 5.92377
  Sterimol/B4: 6.83671  Sterimol/L: 15.7191 
 
 Surface and Volume Properties
  Accessible surface: 709.358  Positive charged surface: 503.327  Negative charged surface: 203.536  Volume: 439.125
  Hydrophobic surface: 608.262  Hydrophilic surface: 101.096
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00924560
CHEMDIV-ZINC04057604