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NCID-ZINC01559795

 MMsINC code: MMs02222416
Type: Ionized
Formula: C25H34NO+
SMILES:   OC(C[NH+](CCCC)CCCC)c1c2c(c3c(cccc3)c1C)cccc2
InChI:   InChI=1/C25H33NO/c1-4-6-16-26(17-7-5-2)18-24(27)25-19(3)20-12-8-9-13-21(20)22-14-10-11-15-23(22)25/h8-15,24,27H,4-7,16-18H2,1-3H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.553 g/mol  logS: -7.34748  SlogP: 4.91542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450495  Sterimol/B1: 2.27538  Sterimol/B2: 3.14184  Sterimol/B3: 3.8291
  Sterimol/B4: 9.84238  Sterimol/L: 16.9924 
 
 Surface and Volume Properties
  Accessible surface: 692.962  Positive charged surface: 456.554  Negative charged surface: 214.407  Volume: 408.25
  Hydrophobic surface: 609.977  Hydrophilic surface: 82.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02222415
NCID-ZINC01559795