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CHEMBRIDGE-ZINC00655336

 MMsINC code: MMs00638064
Type: Neutral
Formula: C28H30N2O2
SMILES:   O1CCN(CC1)CC(O)Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C28H30N2O2/c1-21-12-13-26-25(18-21)27(22-8-4-2-5-9-22)28(23-10-6-3-7-11-23)30(26)20-24(31)19-29-14-16-32-17-15-29/h2-13,18,24,31H,14-17,19-20H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.8511  SlogP: 5.24322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108478  Sterimol/B1: 2.36973  Sterimol/B2: 3.82038  Sterimol/B3: 4.24837
  Sterimol/B4: 11.8893  Sterimol/L: 17.4312 
 
 Surface and Volume Properties
  Accessible surface: 710.342  Positive charged surface: 478.074  Negative charged surface: 227.038  Volume: 441
  Hydrophobic surface: 666.422  Hydrophilic surface: 43.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs00638065
CHEMBRIDGE-ZINC00655336