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COMGENEX-ZINC06771189

 MMsINC code: MMs01204169
Type: Neutral
Formula: C23H25N3O3
SMILES:   o1cc(cc1)C1N(CCn2c1ccc2)C(=O)CCC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C23H25N3O3/c1-16-5-6-19(14-17(16)2)24-21(27)7-8-22(28)26-12-11-25-10-3-4-20(25)23(26)18-9-13-29-15-18/h3-6,9-10,13-15,23H,7-8,11-12H2,1-2H3,(H,24,27)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.13867  SlogP: 4.41034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067113  Sterimol/B1: 2.59778  Sterimol/B2: 5.03775  Sterimol/B3: 5.2463
  Sterimol/B4: 5.3979  Sterimol/L: 19.3628 
 
 Surface and Volume Properties
  Accessible surface: 686.765  Positive charged surface: 408.627  Negative charged surface: 278.138  Volume: 382.625
  Hydrophobic surface: 579.453  Hydrophilic surface: 107.312
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.