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PUBCHEM-ZINC02977224

 MMsINC code: MMs02971369
Type: Neutral
Formula: C26H28N4O
SMILES:   Oc1c2ncccc2ccc1C(Nc1nccc(c1)C)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C26H28N4O/c1-4-30(5-2)21-11-8-20(9-12-21)24(29-23-17-18(3)14-16-27-23)22-13-10-19-7-6-15-28-25(19)26(22)31/h6-17,24,31H,4-5H2,1-3H3,(H,27,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -5.0526  SlogP: 5.78702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154511  Sterimol/B1: 3.03226  Sterimol/B2: 4.35385  Sterimol/B3: 5.84766
  Sterimol/B4: 9.39063  Sterimol/L: 15.5636 
 
 Surface and Volume Properties
  Accessible surface: 716.615  Positive charged surface: 487.182  Negative charged surface: 224.259  Volume: 422.5
  Hydrophobic surface: 580.301  Hydrophilic surface: 136.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.