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MAYBRIDGE-ZINC04322128

 MMsINC code: MMs02165434
Type: Ionized
Formula: C23H32NO+
SMILES:   O1CC[NH+](Cc2c(C)c(C)c(C)c(C)c2C)C(C)C1c1ccccc1
InChI:   InChI=1/C23H31NO/c1-15-16(2)18(4)22(19(5)17(15)3)14-24-12-13-25-23(20(24)6)21-10-8-7-9-11-21/h7-11,20,23H,12-14H2,1-6H3/p+1/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.515 g/mol  logS: -5.98813  SlogP: 4.1355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758935  Sterimol/B1: 3.7736  Sterimol/B2: 4.07548  Sterimol/B3: 4.27383
  Sterimol/B4: 5.70719  Sterimol/L: 17.5573 
 
 Surface and Volume Properties
  Accessible surface: 616.598  Positive charged surface: 419.644  Negative charged surface: 196.954  Volume: 377.875
  Hydrophobic surface: 589.885  Hydrophilic surface: 26.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02165433
MAYBRIDGE-ZINC04322128