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PUBCHEM-ZINC03130467

 MMsINC code: MMs02998485
Type: Neutral
Formula: C25H26NO2+
SMILES:   OC(=O)c1cc(-[n+]2c(cc3c(CCCC3)c2CCC)-c2ccccc2)ccc1
InChI:   InChI=1/C25H25NO2/c1-2-9-23-22-15-7-6-12-19(22)17-24(18-10-4-3-5-11-18)26(23)21-14-8-13-20(16-21)25(27)28/h3-5,8,10-11,13-14,16-17H,2,6-7,9,12,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.488 g/mol  logS: -6.77797  SlogP: 5.15971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132298  Sterimol/B1: 1.98465  Sterimol/B2: 3.7445  Sterimol/B3: 4.94293
  Sterimol/B4: 10.5303  Sterimol/L: 14.5124 
 
 Surface and Volume Properties
  Accessible surface: 618.529  Positive charged surface: 401.223  Negative charged surface: 215.078  Volume: 379.75
  Hydrophobic surface: 497.76  Hydrophilic surface: 120.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs02998486
PUBCHEM-ZINC03130467