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COMGENEX-ZINC06690259

 MMsINC code: MMs01185555
Type: Neutral
Formula: C18H25N3O2
SMILES:   O(CCN(Cc1nccn1Cc1ccccc1)C(=O)C(C)C)C
InChI:   InChI=1/C18H25N3O2/c1-15(2)18(22)21(11-12-23-3)14-17-19-9-10-20(17)13-16-7-5-4-6-8-16/h4-10,15H,11-14H2,1-3H3

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Potential Energy
Epot(MMFF94)=65.2078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.07651  SlogP: 3.0952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195945  Sterimol/B1: 2.26475  Sterimol/B2: 5.82877  Sterimol/B3: 6.07463
  Sterimol/B4: 6.7079  Sterimol/L: 14.3227 
 
 Surface and Volume Properties
  Accessible surface: 575.798  Positive charged surface: 414.651  Negative charged surface: 161.146  Volume: 327.625
  Hydrophobic surface: 483.205  Hydrophilic surface: 92.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.