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PUBCHEM-ZINC03630870

 MMsINC code: MMs03027383
Type: Ionized
Formula: C15H23N2O2+
SMILES:   O1CC[NH2+]CC1COc1c2N(CCCc2ccc1)C
InChI:   InChI=1/C15H22N2O2/c1-17-8-3-5-12-4-2-6-14(15(12)17)19-11-13-10-16-7-9-18-13/h2,4,6,13,16H,3,5,7-11H2,1H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.361 g/mol  logS: -1.78234  SlogP: 0.40997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633635  Sterimol/B1: 2.56686  Sterimol/B2: 3.31196  Sterimol/B3: 3.81977
  Sterimol/B4: 7.5346  Sterimol/L: 14.3395 
 
 Surface and Volume Properties
  Accessible surface: 508.376  Positive charged surface: 434.18  Negative charged surface: 74.1963  Volume: 273.25
  Hydrophobic surface: 436.89  Hydrophilic surface: 71.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03027382
PUBCHEM-ZINC03630870