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IBS-ZINC02274376

 MMsINC code: MMs01821246
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1cc2c(cc1C(=O)N\N=C\c1c3c(n(c1)CCCC)cccc3)cccc2
InChI:   InChI=1/C25H25N3O2/c1-3-4-13-28-17-20(21-11-7-8-12-23(21)28)16-26-27-25(29)22-14-18-9-5-6-10-19(18)15-24(22)30-2/h5-12,14-17H,3-4,13H2,1-2H3,(H,27,29)/b26-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -6.69452  SlogP: 5.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172224  Sterimol/B1: 2.04687  Sterimol/B2: 4.05735  Sterimol/B3: 4.58894
  Sterimol/B4: 7.71018  Sterimol/L: 21.6762 
 
 Surface and Volume Properties
  Accessible surface: 730.582  Positive charged surface: 466.767  Negative charged surface: 247.714  Volume: 402.75
  Hydrophobic surface: 623.682  Hydrophilic surface: 106.9
 
 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.