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PUBCHEM-ZINC04439609

 MMsINC code: MMs03121255
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(NC(CCc1ccccc1)C)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C26H28N4O/c1-19-11-15-22(16-12-19)30-25(18-23(28-30)24-10-7-17-29(24)3)26(31)27-20(2)13-14-21-8-5-4-6-9-21/h4-12,15-18,20H,13-14H2,1-3H3,(H,27,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -5.37132  SlogP: 5.29649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793741  Sterimol/B1: 2.40347  Sterimol/B2: 3.08566  Sterimol/B3: 5.25809
  Sterimol/B4: 12.3082  Sterimol/L: 18.7396 
 
 Surface and Volume Properties
  Accessible surface: 741.549  Positive charged surface: 442.194  Negative charged surface: 299.355  Volume: 426.5
  Hydrophobic surface: 658.526  Hydrophilic surface: 83.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.