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PUBCHEM-ZINC02024171

 MMsINC code: MMs02857555
Type: Neutral
Formula: C29H31NO2
SMILES:   O(CCN1CCCCC1)c1ccc(cc1)C=1c2c(cc(O)cc2)CCC=1c1ccccc1
InChI:   InChI=1/C29H31NO2/c31-25-12-16-28-24(21-25)11-15-27(22-7-3-1-4-8-22)29(28)23-9-13-26(14-10-23)32-20-19-30-17-5-2-6-18-30/h1,3-4,7-10,12-14,16,21,31H,2,5-6,11,15,17-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.572 g/mol  logS: -6.4524  SlogP: 5.97946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598683  Sterimol/B1: 2.49594  Sterimol/B2: 3.71293  Sterimol/B3: 3.79632
  Sterimol/B4: 12.0126  Sterimol/L: 17.8812 
 
 Surface and Volume Properties
  Accessible surface: 742.493  Positive charged surface: 530.082  Negative charged surface: 212.412  Volume: 440.625
  Hydrophobic surface: 685.738  Hydrophilic surface: 56.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02857556
PUBCHEM-ZINC02024171