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COMGENEX-ZINC06689151

 MMsINC code: MMs01184241
Type: Neutral
Formula: C19H25N3O2
SMILES:   O(CCN(C(=O)C1CC1)Cc1nccn1Cc1cc(ccc1)C)C
InChI:   InChI=1/C19H25N3O2/c1-15-4-3-5-16(12-15)13-21-9-8-20-18(21)14-22(10-11-24-2)19(23)17-6-7-17/h3-5,8-9,12,17H,6-7,10-11,13-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=77.7107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -2.44839  SlogP: 3.15762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224731  Sterimol/B1: 2.97296  Sterimol/B2: 3.30179  Sterimol/B3: 6.68656
  Sterimol/B4: 7.79149  Sterimol/L: 14.3148 
 
 Surface and Volume Properties
  Accessible surface: 590.857  Positive charged surface: 433.517  Negative charged surface: 157.341  Volume: 340.75
  Hydrophobic surface: 505.276  Hydrophilic surface: 85.581
 
 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.