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PUBCHEM-ZINC03636206

 MMsINC code: MMs03029892
Type: Ionized
Formula: C22H30NO2+
SMILES:   O(C(=O)CCC(CC([NH2+]C)C)(c1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C22H29NO2/c1-4-25-21(24)15-16-22(17-18(2)23-3,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,23H,4,15-17H2,1-3H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.487 g/mol  logS: -4.02753  SlogP: 3.2878  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.243982  Sterimol/B1: 4.23473  Sterimol/B2: 4.85008  Sterimol/B3: 5.00424
  Sterimol/B4: 8.12713  Sterimol/L: 15.6787 
 
 Surface and Volume Properties
  Accessible surface: 639.058  Positive charged surface: 452.199  Negative charged surface: 186.859  Volume: 373.625
  Hydrophobic surface: 524.493  Hydrophilic surface: 114.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03029891
PUBCHEM-ZINC03636206