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IFLAB-ZINC04032840

 MMsINC code: MMs02007979
Type: Neutral
Formula: C25H22N2O2
SMILES:   O=C1Nc2cc(ccc2C=C1CCNC(=O)c1ccc(cc1)-c1ccccc1)C
InChI:   InChI=1/C25H22N2O2/c1-17-7-8-21-16-22(25(29)27-23(21)15-17)13-14-26-24(28)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-12,15-16H,13-14H2,1H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -6.94747  SlogP: 4.81762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271356  Sterimol/B1: 3.84963  Sterimol/B2: 3.93537  Sterimol/B3: 4.51125
  Sterimol/B4: 4.74222  Sterimol/L: 23.8291 
 
 Surface and Volume Properties
  Accessible surface: 683.65  Positive charged surface: 378.659  Negative charged surface: 296.885  Volume: 381
  Hydrophobic surface: 579.321  Hydrophilic surface: 104.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.