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PUBCHEM-ZINC02493611

 MMsINC code: MMs02889445
Type: Neutral
Formula: C18H22N4O4
SMILES:   O1CCCC1CNC(=O)CCNC(=O)CN1C=Nc2c(cccc2)C1=O
InChI:   InChI=1/C18H22N4O4/c23-16(20-10-13-4-3-9-26-13)7-8-19-17(24)11-22-12-21-15-6-2-1-5-14(15)18(22)25/h1-2,5-6,12-13H,3-4,7-11H2,(H,19,24)(H,20,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.398 g/mol  logS: -2.90382  SlogP: 0.6037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319712  Sterimol/B1: 2.33438  Sterimol/B2: 3.33321  Sterimol/B3: 3.81163
  Sterimol/B4: 5.93188  Sterimol/L: 22.3617 
 
 Surface and Volume Properties
  Accessible surface: 657.711  Positive charged surface: 469.861  Negative charged surface: 187.85  Volume: 336.5
  Hydrophobic surface: 484.405  Hydrophilic surface: 173.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.