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COMGENEX-ZINC06873880

 MMsINC code: MMs01220555
Type: Neutral
Formula: C21H25N3O2
SMILES:   O1N=C(CC1CN(Cc1ccccc1)C(=O)NCC)c1ccc(cc1)C
InChI:   InChI=1/C21H25N3O2/c1-3-22-21(25)24(14-17-7-5-4-6-8-17)15-19-13-20(23-26-19)18-11-9-16(2)10-12-18/h4-12,19H,3,13-15H2,1-2H3,(H,22,25)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=50.2809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.42493  SlogP: 3.98612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593834  Sterimol/B1: 2.438  Sterimol/B2: 2.8471  Sterimol/B3: 4.28797
  Sterimol/B4: 10.4143  Sterimol/L: 18.7076 
 
 Surface and Volume Properties
  Accessible surface: 651.906  Positive charged surface: 415.023  Negative charged surface: 236.883  Volume: 361.375
  Hydrophobic surface: 562.496  Hydrophilic surface: 89.41
 
 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.