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PUBCHEM-ZINC05942162

 MMsINC code: MMs03454532
Type: Neutral
Formula: C19H23N7O2
SMILES:   O=C(NCCCn1ccnc1)c1nc(ccc1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C19H23N7O2/c27-18(22-6-2-10-25-12-8-20-14-25)16-4-1-5-17(24-16)19(28)23-7-3-11-26-13-9-21-15-26/h1,4-5,8-9,12-15H,2-3,6-7,10-11H2,(H,22,27)(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.44 g/mol  logS: -1.71352  SlogP: 1.6476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578971  Sterimol/B1: 2.56425  Sterimol/B2: 3.66444  Sterimol/B3: 3.66567
  Sterimol/B4: 13.0955  Sterimol/L: 13.4535 
 
 Surface and Volume Properties
  Accessible surface: 711.023  Positive charged surface: 522.535  Negative charged surface: 188.488  Volume: 364.625
  Hydrophobic surface: 532.42  Hydrophilic surface: 178.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.