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PUBCHEM-ZINC06032293

 MMsINC code: MMs03505004
Type: Ionized
Formula: C25H38NO2+
SMILES:   Oc1cc2c(CC3[NH+](CCC2(C)C3(CCC(=O)CCC2CCCC2)C)C)cc1
InChI:   InChI=1/C25H37NO2/c1-24-14-15-26(3)23(16-19-9-11-21(28)17-22(19)24)25(24,2)13-12-20(27)10-8-18-6-4-5-7-18/h9,11,17-18,23,28H,4-8,10,12-16H2,1-3H3/p+1/t23-,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.584 g/mol  logS: -5.23205  SlogP: 3.81897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0880722  Sterimol/B1: 2.19385  Sterimol/B2: 3.55797  Sterimol/B3: 4.7898
  Sterimol/B4: 6.99752  Sterimol/L: 19.3664 
 
 Surface and Volume Properties
  Accessible surface: 658.67  Positive charged surface: 514.611  Negative charged surface: 144.059  Volume: 414.25
  Hydrophobic surface: 556.148  Hydrophilic surface: 102.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03505003
PUBCHEM-ZINC06032293