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IBS-ZINC04027267

 MMsINC code: MMs01875236
Type: Ionized
Formula: C23H32NO2+
SMILES:   O1C2C(CCC1(C#CC[NH+]1CCCCC1)C)C(Oc1c2cccc1)(C)C
InChI:   InChI=1/C23H31NO2/c1-22(2)19-12-14-23(3,13-9-17-24-15-7-4-8-16-24)26-21(19)18-10-5-6-11-20(18)25-22/h5-6,10-11,19,21H,4,7-8,12,14-17H2,1-3H3/p+1/t19-,21+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.514 g/mol  logS: -4.86653  SlogP: 3.25171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140064  Sterimol/B1: 2.1883  Sterimol/B2: 4.012  Sterimol/B3: 7.19116
  Sterimol/B4: 7.46076  Sterimol/L: 16.3717 
 
 Surface and Volume Properties
  Accessible surface: 660.681  Positive charged surface: 491.236  Negative charged surface: 169.445  Volume: 380.25
  Hydrophobic surface: 568.547  Hydrophilic surface: 92.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs01875235
IBS-ZINC04027267