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COMGENEX-ZINC06871928

 MMsINC code: MMs01218960
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(C)c1cc(ccc1)Cn1c2c(CCCC2)c(C)c1C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C25H28N2O3/c1-17-22-9-4-5-10-23(22)27(16-18-7-6-8-21(15-18)30-3)24(17)25(28)26-19-11-13-20(29-2)14-12-19/h6-8,11-15H,4-5,9-10,16H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -4.96296  SlogP: 5.25946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761468  Sterimol/B1: 2.23377  Sterimol/B2: 2.64603  Sterimol/B3: 5.73557
  Sterimol/B4: 10.4219  Sterimol/L: 17.4144 
 
 Surface and Volume Properties
  Accessible surface: 695.09  Positive charged surface: 499.31  Negative charged surface: 195.78  Volume: 408.375
  Hydrophobic surface: 633.606  Hydrophilic surface: 61.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.