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IBS-ZINC02262973

 MMsINC code: MMs01818082
Type: Neutral
Formula: C26H25N3O2
SMILES:   O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C26H25N3O2/c1-18-12-14-21(15-13-18)25-22-10-6-7-11-23(22)26(31)29(28-25)17-16-24(30)27-19(2)20-8-4-3-5-9-20/h3-15,19H,16-17H2,1-2H3,(H,27,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -6.47688  SlogP: 4.56622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572756  Sterimol/B1: 2.44433  Sterimol/B2: 4.36814  Sterimol/B3: 4.57884
  Sterimol/B4: 10.7712  Sterimol/L: 19.8788 
 
 Surface and Volume Properties
  Accessible surface: 733.124  Positive charged surface: 431.265  Negative charged surface: 301.859  Volume: 411.625
  Hydrophobic surface: 637.737  Hydrophilic surface: 95.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.