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PUBCHEM-ZINC00599006

 MMsINC code: MMs02711425
Type: Neutral
Formula: C25H27NO2
SMILES:   O(c1cc(ccc1OC)C(Cc1ccncc1)c1ccccc1)C1CCCC1
InChI:   InChI=1/C25H27NO2/c1-27-24-12-11-21(18-25(24)28-22-9-5-6-10-22)23(20-7-3-2-4-8-20)17-19-13-15-26-16-14-19/h2-4,7-8,11-16,18,22-23H,5-6,9-10,17H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.496 g/mol  logS: -5.31718  SlogP: 5.78617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187361  Sterimol/B1: 2.01669  Sterimol/B2: 2.77476  Sterimol/B3: 6.63901
  Sterimol/B4: 10.3239  Sterimol/L: 15.8311 
 
 Surface and Volume Properties
  Accessible surface: 672.064  Positive charged surface: 495.616  Negative charged surface: 176.448  Volume: 388.5
  Hydrophobic surface: 643.393  Hydrophilic surface: 28.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.