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COMGENEX-ZINC06723678

 MMsINC code: MMs01194417
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccccc1C)CC)C1CCC1
InChI:   InChI=1/C19H25N3O/c1-3-21(19(23)16-9-6-10-16)14-18-20-11-12-22(18)13-17-8-5-4-7-15(17)2/h4-5,7-8,11-12,16H,3,6,9-10,13-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=78.2993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -3.14818  SlogP: 3.92122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171957  Sterimol/B1: 3.27185  Sterimol/B2: 3.39187  Sterimol/B3: 4.78736
  Sterimol/B4: 7.20208  Sterimol/L: 14.1657 
 
 Surface and Volume Properties
  Accessible surface: 555.798  Positive charged surface: 281.6  Negative charged surface: 125.547  Volume: 326.375
  Hydrophobic surface: 496.815  Hydrophilic surface: 58.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.