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PUBCHEM-ZINC06079579

 MMsINC code: MMs03532152
Type: Ionized
Formula: C15H21N3O3
SMILES:   OCC([NH2+]Cc1n(ccc1)-c1nc(ccc1)C)(C[O-])CO
InChI:   InChI=1/C15H20N3O3/c1-12-4-2-6-14(17-12)18-7-3-5-13(18)8-16-15(9-19,10-20)11-21/h2-7,16,19-20H,8-11H2,1H3/q-1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.351 g/mol  logS: -0.24541  SlogP: -0.33558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816127  Sterimol/B1: 2.08844  Sterimol/B2: 3.63539  Sterimol/B3: 4.15905
  Sterimol/B4: 9.57896  Sterimol/L: 14.4565 
 
 Surface and Volume Properties
  Accessible surface: 518.527  Positive charged surface: 310.9  Negative charged surface: 207.628  Volume: 286.875
  Hydrophobic surface: 354.949  Hydrophilic surface: 163.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  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:


MMs03532151
PUBCHEM-ZINC06079579