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IBS-ZINC02132052

 MMsINC code: MMs01793171
Type: Neutral
Formula: C19H25N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(CCCC)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C19H25N3O4/c1-4-5-10-15(17(23)21-16(12(2)3)19(25)26)22-11-20-14-9-7-6-8-13(14)18(22)24/h6-9,11-12,15-16H,4-5,10H2,1-3H3,(H,21,23)(H,25,26)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -4.44032  SlogP: 2.5864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135789  Sterimol/B1: 2.46986  Sterimol/B2: 3.97649  Sterimol/B3: 4.75219
  Sterimol/B4: 9.72343  Sterimol/L: 16.2686 
 
 Surface and Volume Properties
  Accessible surface: 628.709  Positive charged surface: 405.021  Negative charged surface: 223.688  Volume: 348.5
  Hydrophobic surface: 417.24  Hydrophilic surface: 211.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs01793172
IBS-ZINC02132052