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COMGENEX-ZINC06675863

 MMsINC code: MMs01178208
Type: Tautomer
Formula: C20H19N3O3
SMILES:   O(C(=O)c1ccccc1C(=O)N(Cc1ccccc1)Cc1[nH]ccn1)C
InChI:   InChI=1/C20H19N3O3/c1-26-20(25)17-10-6-5-9-16(17)19(24)23(14-18-21-11-12-22-18)13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=82.9331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -3.77859  SlogP: 3.5717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248545  Sterimol/B1: 2.3766  Sterimol/B2: 4.89935  Sterimol/B3: 6.18864
  Sterimol/B4: 7.13795  Sterimol/L: 15.1555 
 
 Surface and Volume Properties
  Accessible surface: 584.318  Positive charged surface: 389.721  Negative charged surface: 194.597  Volume: 336
  Hydrophobic surface: 487.031  Hydrophilic surface: 97.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01178207
COMGENEX-ZINC06675863