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PUBCHEM-ZINC06912753

 MMsINC code: MMs03902100
Type: Ionized
Formula: C19H24N3O4-
SMILES:   O=C(NC(C(C)C)C(=O)NCCC(=O)[O-])c1n(c2c(cc(cc2)C)c1)C
InChI:   InChI=1/C19H25N3O4/c1-11(2)17(19(26)20-8-7-16(23)24)21-18(25)15-10-13-9-12(3)5-6-14(13)22(15)4/h5-6,9-11,17H,7-8H2,1-4H3,(H,20,26)(H,21,25)(H,23,24)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.418 g/mol  logS: -3.38329  SlogP: 0.85652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702425  Sterimol/B1: 2.77831  Sterimol/B2: 4.05156  Sterimol/B3: 4.6115
  Sterimol/B4: 7.83717  Sterimol/L: 19.6132 
 
 Surface and Volume Properties
  Accessible surface: 645.328  Positive charged surface: 396.602  Negative charged surface: 243.584  Volume: 351.375
  Hydrophobic surface: 450.804  Hydrophilic surface: 194.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs03902099
PUBCHEM-ZINC06912753