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PUBCHEM-ZINC00004354

 MMsINC code: MMs02625833
Type: Ionized
Formula: C15H23N2O2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1c2cc([nH]c2ccc1)C
InChI:   InChI=1/C15H22N2O2/c1-10(2)16-8-12(18)9-19-15-6-4-5-14-13(15)7-11(3)17-14/h4-7,10,12,16-18H,8-9H2,1-3H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.361 g/mol  logS: -2.23298  SlogP: 1.18782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300429  Sterimol/B1: 2.39272  Sterimol/B2: 3.32702  Sterimol/B3: 3.34028
  Sterimol/B4: 8.12011  Sterimol/L: 16.6661 
 
 Surface and Volume Properties
  Accessible surface: 553.721  Positive charged surface: 387.659  Negative charged surface: 160.655  Volume: 276.25
  Hydrophobic surface: 433.024  Hydrophilic surface: 120.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02625832
PUBCHEM-ZINC00004354