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PUBCHEM-ZINC05976261

 MMsINC code: MMs03471739
Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C(Nc1ccc(cc1)Cc1ccncc1)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H24N4O2/c1-17(30)28-24(15-20-16-27-23-5-3-2-4-22(20)23)25(31)29-21-8-6-18(7-9-21)14-19-10-12-26-13-11-19/h2-13,16,24,27H,14-15H2,1H3,(H,28,30)(H,29,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -4.74441  SlogP: 3.83954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468465  Sterimol/B1: 2.09119  Sterimol/B2: 3.83478  Sterimol/B3: 4.23392
  Sterimol/B4: 10.351  Sterimol/L: 19.2943 
 
 Surface and Volume Properties
  Accessible surface: 707.018  Positive charged surface: 460.556  Negative charged surface: 243.262  Volume: 405.875
  Hydrophobic surface: 587.837  Hydrophilic surface: 119.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.