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PUBCHEM-ZINC00329861

 MMsINC code: MMs02656298
Type: Neutral
Formula: C19H22N4O2
SMILES:   O=C(N1CC(CCC1)C(=O)NCCc1ccccc1)c1nccnc1
InChI:   InChI=1/C19H22N4O2/c24-18(22-9-8-15-5-2-1-3-6-15)16-7-4-12-23(14-16)19(25)17-13-20-10-11-21-17/h1-3,5-6,10-11,13,16H,4,7-9,12,14H2,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -1.37246  SlogP: 1.68767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388703  Sterimol/B1: 3.51781  Sterimol/B2: 3.92328  Sterimol/B3: 4.26532
  Sterimol/B4: 5.01174  Sterimol/L: 20.5046 
 
 Surface and Volume Properties
  Accessible surface: 621.34  Positive charged surface: 450.271  Negative charged surface: 171.068  Volume: 330.375
  Hydrophobic surface: 522.879  Hydrophilic surface: 98.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.