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PUBCHEM-ZINC03360656

 MMsINC code: MMs03012382
Type: Ionized
Formula: C17H23N2O2+
SMILES:   O(CC(O)C[NH2+]Cc1cccnc1)c1cc(ccc1)CC
InChI:   InChI=1/C17H22N2O2/c1-2-14-5-3-7-17(9-14)21-13-16(20)12-19-11-15-6-4-8-18-10-15/h3-10,16,19-20H,2,11-13H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -2.47417  SlogP: 1.41367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288783  Sterimol/B1: 2.20016  Sterimol/B2: 2.82927  Sterimol/B3: 3.48899
  Sterimol/B4: 6.53063  Sterimol/L: 18.8829 
 
 Surface and Volume Properties
  Accessible surface: 593.859  Positive charged surface: 439.125  Negative charged surface: 154.734  Volume: 302.125
  Hydrophobic surface: 490.945  Hydrophilic surface: 102.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03012381
PUBCHEM-ZINC03360656