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PUBCHEM-ZINC04097951

 MMsINC code: MMs03090714
Type: Ionized
Formula: C20H29N2O+
SMILES:   O=C1CC(CCC1C)C([NH2+]CCc1c2c([nH]c1)cccc2)(C)C
InChI:   InChI=1/C20H28N2O/c1-14-8-9-16(12-19(14)23)20(2,3)22-11-10-15-13-21-18-7-5-4-6-17(15)18/h4-7,13-14,16,21-22H,8-12H2,1-3H3/p+1/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.465 g/mol  logS: -3.03245  SlogP: 3.05767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823252  Sterimol/B1: 3.16882  Sterimol/B2: 4.26296  Sterimol/B3: 4.89563
  Sterimol/B4: 5.26387  Sterimol/L: 18.3984 
 
 Surface and Volume Properties
  Accessible surface: 603.986  Positive charged surface: 409.076  Negative charged surface: 190.066  Volume: 340.5
  Hydrophobic surface: 462.019  Hydrophilic surface: 141.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03090713
PUBCHEM-ZINC04097951