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IBS-ZINC02115867

 MMsINC code: MMs01788692
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1ccccc1-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C25H25N3O2/c1-30-22-14-8-6-12-18(22)23-24-19(17-11-5-7-13-20(17)27-24)15-21(28-23)25(29)26-16-9-3-2-4-10-16/h5-8,11-16,27H,2-4,9-10H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -6.47907  SlogP: 5.4542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667657  Sterimol/B1: 2.12284  Sterimol/B2: 3.83057  Sterimol/B3: 5.73283
  Sterimol/B4: 10.018  Sterimol/L: 17.9829 
 
 Surface and Volume Properties
  Accessible surface: 689.636  Positive charged surface: 450.119  Negative charged surface: 223.849  Volume: 393.875
  Hydrophobic surface: 628.245  Hydrophilic surface: 61.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.