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PUBCHEM-ZINC03634700

 MMsINC code: MMs03029043
Type: Ionized
Formula: C22H32NO+
SMILES:   OC(C(C[NH+](CCC)CCC)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H31NO/c1-4-16-23(17-5-2)18-19(3)22(24,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,24H,4-5,16-18H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.504 g/mol  logS: -4.2588  SlogP: 3.575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304441  Sterimol/B1: 2.5496  Sterimol/B2: 3.12687  Sterimol/B3: 7.71511
  Sterimol/B4: 8.08794  Sterimol/L: 14.9426 
 
 Surface and Volume Properties
  Accessible surface: 631.189  Positive charged surface: 431.446  Negative charged surface: 199.743  Volume: 374.625
  Hydrophobic surface: 550.841  Hydrophilic surface: 80.348
 
 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:


MMs03029042
PUBCHEM-ZINC03634700