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COMGENEX-ZINC06696869

 MMsINC code: MMs01188759
Type: Neutral
Formula: C18H23N3O2
SMILES:   O(CCN(C(=O)C1CC1)Cc1nccn1Cc1ccccc1)C
InChI:   InChI=1/C18H23N3O2/c1-23-12-11-21(18(22)16-7-8-16)14-17-19-9-10-20(17)13-15-5-3-2-4-6-15/h2-6,9-10,16H,7-8,11-14H2,1H3

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Potential Energy
Epot(MMFF94)=69.6039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -1.97447  SlogP: 2.8492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210711  Sterimol/B1: 2.38878  Sterimol/B2: 3.40998  Sterimol/B3: 6.69022
  Sterimol/B4: 7.23949  Sterimol/L: 15.1291 
 
 Surface and Volume Properties
  Accessible surface: 567.959  Positive charged surface: 419.719  Negative charged surface: 148.24  Volume: 322.5
  Hydrophobic surface: 486.163  Hydrophilic surface: 81.796
 
 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.