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PUBCHEM-ZINC03689710

 MMsINC code: MMs03043237
Type: Neutral
Formula: C28H32N2O2
SMILES:   O(c1cc2c([nH]c(-c3ccc(OCCCC)cc3)c2CCCCN)cc1)c1ccccc1
InChI:   InChI=1/C28H32N2O2/c1-2-3-19-31-22-14-12-21(13-15-22)28-25(11-7-8-18-29)26-20-24(16-17-27(26)30-28)32-23-9-5-4-6-10-23/h4-6,9-10,12-17,20,30H,2-3,7-8,11,18-19,29H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -7.07718  SlogP: 7.08747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428524  Sterimol/B1: 3.36595  Sterimol/B2: 4.51998  Sterimol/B3: 6.02158
  Sterimol/B4: 7.22047  Sterimol/L: 23.1386 
 
 Surface and Volume Properties
  Accessible surface: 803.634  Positive charged surface: 552.625  Negative charged surface: 246.998  Volume: 449.875
  Hydrophobic surface: 686.573  Hydrophilic surface: 117.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs03043238
PUBCHEM-ZINC03689710