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PUBCHEM-ZINC03641511

 MMsINC code: MMs03031355
Type: Ionized
Formula: C14H20N3O2+
SMILES:   O(C)c1cc2c([nH]cc2CCNC(=O)CC[NH3+])cc1
InChI:   InChI=1/C14H19N3O2/c1-19-11-2-3-13-12(8-11)10(9-17-13)5-7-16-14(18)4-6-15/h2-3,8-9,17H,4-7,15H2,1H3,(H,16,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -1.48165  SlogP: 0.46717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268  Sterimol/B1: 2.53158  Sterimol/B2: 2.75492  Sterimol/B3: 2.84243
  Sterimol/B4: 9.05427  Sterimol/L: 15.4463 
 
 Surface and Volume Properties
  Accessible surface: 537.542  Positive charged surface: 425.447  Negative charged surface: 107.436  Volume: 263.875
  Hydrophobic surface: 354.266  Hydrophilic surface: 183.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03031354
PUBCHEM-ZINC03641511