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IBS-ZINC02127112

 MMsINC code: MMs01791733
Type: Neutral
Formula: C18H23N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(CC(C)C)C(=O)NCCCC(O)=O
InChI:   InChI=1/C18H23N3O4/c1-12(2)10-15(17(24)19-9-5-8-16(22)23)21-11-20-14-7-4-3-6-13(14)18(21)25/h3-4,6-7,11-12,15H,5,8-10H2,1-2H3,(H,19,24)(H,22,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -3.79326  SlogP: 2.1979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816064  Sterimol/B1: 2.19216  Sterimol/B2: 2.73822  Sterimol/B3: 5.04158
  Sterimol/B4: 8.29351  Sterimol/L: 18.7871 
 
 Surface and Volume Properties
  Accessible surface: 621.584  Positive charged surface: 397.017  Negative charged surface: 224.567  Volume: 331.5
  Hydrophobic surface: 401.853  Hydrophilic surface: 219.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01791734
IBS-ZINC02127112