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PUBCHEM-ZINC06187912

 MMsINC code: MMs03589127
Type: Ionized
Formula: C15H21N3O3
SMILES:   OCC([NH2+]Cc1cn[nH]c1-c1ccc(cc1)C)(C[O-])CO
InChI:   InChI=1/C15H20N3O3/c1-11-2-4-12(5-3-11)14-13(7-17-18-14)6-16-15(8-19,9-20)10-21/h2-5,7,16,19-20H,6,8-10H2,1H3,(H,17,18)/q-1/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.351 g/mol  logS: -1.87003  SlogP: -0.13118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194361  Sterimol/B1: 2.9547  Sterimol/B2: 4.06283  Sterimol/B3: 4.27623
  Sterimol/B4: 8.73771  Sterimol/L: 12.7157 
 
 Surface and Volume Properties
  Accessible surface: 523.703  Positive charged surface: 364.504  Negative charged surface: 159.199  Volume: 287.5
  Hydrophobic surface: 336.387  Hydrophilic surface: 187.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs03589126
PUBCHEM-ZINC06187912