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PUBCHEM-ZINC04592045

 MMsINC code: MMs03138974
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(NC(CCc1ccccc1)C)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C26H28N4O/c1-19-9-7-12-22(17-19)30-25(18-23(28-30)24-13-8-16-29(24)3)26(31)27-20(2)14-15-21-10-5-4-6-11-21/h4-13,16-18,20H,14-15H2,1-3H3,(H,27,31)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4699 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: 0.106326  Sterimol/B1: 2.35371  Sterimol/B2: 3.26699  Sterimol/B3: 6.99669
  Sterimol/B4: 10.8294  Sterimol/L: 18.1274 
 
 Surface and Volume Properties
  Accessible surface: 752.41  Positive charged surface: 443.869  Negative charged surface: 308.541  Volume: 427.25
  Hydrophobic surface: 670.21  Hydrophilic surface: 82.2
 
 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.