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ENAMINE-ZINC03410566

 MMsINC code: MMs01425454
Type: Neutral
Formula: C21H20N4O2
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C(=O)NCc1ccccc1)CCC#N
InChI:   InChI=1/C21H20N4O2/c1-27-18-10-8-17(9-11-18)20-19(15-25(24-20)13-5-12-22)21(26)23-14-16-6-3-2-4-7-16/h2-4,6-11,15H,5,13-14H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=67.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -4.33381  SlogP: 3.93518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649576  Sterimol/B1: 2.14459  Sterimol/B2: 3.11471  Sterimol/B3: 4.17098
  Sterimol/B4: 13.5833  Sterimol/L: 17.1038 
 
 Surface and Volume Properties
  Accessible surface: 677.793  Positive charged surface: 436.042  Negative charged surface: 241.751  Volume: 355.125
  Hydrophobic surface: 525.673  Hydrophilic surface: 152.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.