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IFLAB-ZINC05154077

 MMsINC code: MMs02075781
Type: Neutral
Formula: C25H22N2O2
SMILES:   O=C1N2CCCc3cc(NC(=O)c4ccc(cc4)-c4ccccc4)cc(CC1)c23
InChI:   InChI=1/C25H22N2O2/c28-23-13-12-21-16-22(15-20-7-4-14-27(23)24(20)21)26-25(29)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-3,5-6,8-11,15-16H,4,7,12-14H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -6.32878  SlogP: 4.83124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182049  Sterimol/B1: 3.3218  Sterimol/B2: 3.3962  Sterimol/B3: 4.47752
  Sterimol/B4: 5.16621  Sterimol/L: 20.8167 
 
 Surface and Volume Properties
  Accessible surface: 647.113  Positive charged surface: 383.964  Negative charged surface: 254.017  Volume: 373.375
  Hydrophobic surface: 571.267  Hydrophilic surface: 75.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.