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IBS-ZINC05026344

 MMsINC code: MMs01914270
Type: Neutral
Formula: C19H22N4O3
SMILES:   O=C\1N(CCCC)C(=O)NC(=O)/C/1=C\NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H22N4O3/c1-2-3-10-23-18(25)15(17(24)22-19(23)26)12-20-9-8-13-11-21-16-7-5-4-6-14(13)16/h4-7,11-12,20-21H,2-3,8-10H2,1H3,(H,22,24,26)/b15-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -3.63437  SlogP: 2.06237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734059  Sterimol/B1: 2.27288  Sterimol/B2: 4.06205  Sterimol/B3: 5.18491
  Sterimol/B4: 9.08095  Sterimol/L: 17.8414 
 
 Surface and Volume Properties
  Accessible surface: 645.432  Positive charged surface: 413.331  Negative charged surface: 226.697  Volume: 340
  Hydrophobic surface: 431.266  Hydrophilic surface: 214.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01914271
IBS-ZINC05026344