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PUBCHEM-ZINC06505162

MMsINC code: MMs03774246

Type: Neutral
Formula: C21H25N5O
SMILES:   O=C(NCCN1CCCC1)c1n(nc(c1)-c1n(ccc1)C)-c1ccccc1
InChI:   InChI=1/C21H25N5O/c1-24-12-7-10-19(24)18-16-20(26(23-18)17-8-3-2-4-9-17)21(27)22-11-15-25-13-5-6-14-25/h2-4,7-10,12,16H,5-6,11,13-15H2,1H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.2978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.465 g/mol  logS: -2.98932  SlogP: 3.0626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309581  Sterimol/B1: 2.88989  Sterimol/B2: 2.94136  Sterimol/B3: 3.30028
  Sterimol/B4: 11.7706  Sterimol/L: 17.4876 
 
 Surface and Volume Properties
  Accessible surface: 677.297  Positive charged surface: 463.586  Negative charged surface: 213.711  Volume: 365.5
  Hydrophobic surface: 598.809  Hydrophilic surface: 78.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03774247
PUBCHEM-ZINC06505162