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CHEMDIV-ZINC06913143

 MMsINC code: MMs01060033
Type: Neutral
Formula: C27H28N2O
SMILES:   O=C(NCC(C)c1ccccc1)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C27H28N2O/c1-19(23-12-8-5-9-13-23)17-28-27(30)24-14-15-26-25(16-24)20(2)21(3)29(26)18-22-10-6-4-7-11-22/h4-16,19H,17-18H2,1-3H3,(H,28,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.534 g/mol  logS: -5.98782  SlogP: 6.10634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451893  Sterimol/B1: 2.30051  Sterimol/B2: 2.53644  Sterimol/B3: 4.825
  Sterimol/B4: 9.65114  Sterimol/L: 20.4577 
 
 Surface and Volume Properties
  Accessible surface: 716.831  Positive charged surface: 415.303  Negative charged surface: 295.723  Volume: 417.75
  Hydrophobic surface: 643.748  Hydrophilic surface: 73.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.