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COMGENEX-ZINC06874274

 MMsINC code: MMs01220892
Type: Neutral
Formula: C21H25N3O2
SMILES:   O1N=C(CC1CN(Cc1ccccc1)C(=O)NC(C)C)c1ccccc1
InChI:   InChI=1/C21H25N3O2/c1-16(2)22-21(25)24(14-17-9-5-3-6-10-17)15-19-13-20(23-26-19)18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,22,25)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=52.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.27822  SlogP: 4.0662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592886  Sterimol/B1: 2.55242  Sterimol/B2: 3.14048  Sterimol/B3: 4.23412
  Sterimol/B4: 9.76919  Sterimol/L: 18.0646 
 
 Surface and Volume Properties
  Accessible surface: 645.881  Positive charged surface: 401.046  Negative charged surface: 244.835  Volume: 359.625
  Hydrophobic surface: 549.519  Hydrophilic surface: 96.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.