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COMGENEX-ZINC06690138

 MMsINC code: MMs01185408
Type: Neutral
Formula: C24H29N3O2
SMILES:   O(CCN(C(=O)c1ccc(cc1)C)Cc1nccn1Cc1cc(ccc1C)C)C
InChI:   InChI=1/C24H29N3O2/c1-18-6-9-21(10-7-18)24(28)27(13-14-29-4)17-23-25-11-12-26(23)16-22-15-19(2)5-8-20(22)3/h5-12,15H,13-14,16-17H2,1-4H3

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Potential Energy
Epot(MMFF94)=170.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -4.85527  SlogP: 4.67826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839212  Sterimol/B1: 3.10054  Sterimol/B2: 5.2651  Sterimol/B3: 5.8328
  Sterimol/B4: 6.17325  Sterimol/L: 17.6936 
 
 Surface and Volume Properties
  Accessible surface: 671.882  Positive charged surface: 452.817  Negative charged surface: 219.065  Volume: 401.5
  Hydrophobic surface: 610.932  Hydrophilic surface: 60.95
 
 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.