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COMGENEX-ZINC06801345

 MMsINC code: MMs01210683
Type: Neutral
Formula: C23H25N3O2
SMILES:   o1c(ccc1C(=O)NC1CC1)CN1CCn2c(ccc2)C1c1cc(ccc1)C
InChI:   InChI=1/C23H25N3O2/c1-16-4-2-5-17(14-16)22-20-6-3-11-25(20)12-13-26(22)15-19-9-10-21(28-19)23(27)24-18-7-8-18/h2-6,9-11,14,18,22H,7-8,12-13,15H2,1H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.50804  SlogP: 4.51522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150458  Sterimol/B1: 2.35401  Sterimol/B2: 2.92076  Sterimol/B3: 5.62079
  Sterimol/B4: 9.93993  Sterimol/L: 16.1113 
 
 Surface and Volume Properties
  Accessible surface: 680.681  Positive charged surface: 438.438  Negative charged surface: 242.243  Volume: 379.5
  Hydrophobic surface: 553.977  Hydrophilic surface: 126.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01210684
COMGENEX-ZINC06801345