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PUBCHEM-ZINC00995089

 MMsINC code: MMs02752148
Type: Neutral
Formula: C26H28N2O
SMILES:   O=C(NCCC=1CCCCC=1)c1cc(nc2c1cccc2)-c1ccc(cc1)CC
InChI:   InChI=1/C26H28N2O/c1-2-19-12-14-21(15-13-19)25-18-23(22-10-6-7-11-24(22)28-25)26(29)27-17-16-20-8-4-3-5-9-20/h6-8,10-15,18H,2-5,9,16-17H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -7.47122  SlogP: 6.08447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319896  Sterimol/B1: 2.36157  Sterimol/B2: 2.63483  Sterimol/B3: 4.5633
  Sterimol/B4: 12.2504  Sterimol/L: 18.7828 
 
 Surface and Volume Properties
  Accessible surface: 724.229  Positive charged surface: 461.29  Negative charged surface: 252.582  Volume: 402
  Hydrophobic surface: 634.197  Hydrophilic surface: 90.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.