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IBS-ZINC02134794

 MMsINC code: MMs01793713
Type: Neutral
Formula: C18H23N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)CCCC(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C18H23N3O4/c1-3-12(2)16(18(24)25)20-15(22)9-6-10-21-11-19-14-8-5-4-7-13(14)17(21)23/h4-5,7-8,11-12,16H,3,6,9-10H2,1-2H3,(H,20,22)(H,24,25)/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -3.47981  SlogP: 2.1979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518917  Sterimol/B1: 2.55765  Sterimol/B2: 3.86688  Sterimol/B3: 3.94053
  Sterimol/B4: 7.10331  Sterimol/L: 18.6585 
 
 Surface and Volume Properties
  Accessible surface: 620.106  Positive charged surface: 397.755  Negative charged surface: 222.351  Volume: 328.625
  Hydrophobic surface: 406.502  Hydrophilic surface: 213.604
 
 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


MMs01793714
IBS-ZINC02134794