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PUBCHEM-ZINC06385169

 MMsINC code: MMs03699402
Type: Neutral
Formula: C18H21N5O
SMILES:   O=C1N(c2ccc(nc2N(c2ncccc12)CC)N1CCCC1)C
InChI:   InChI=1/C18H21N5O/c1-3-23-16-13(7-6-10-19-16)18(24)21(2)14-8-9-15(20-17(14)23)22-11-4-5-12-22/h6-10H,3-5,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.4 g/mol  logS: -2.57915  SlogP: 2.8248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188117  Sterimol/B1: 2.46655  Sterimol/B2: 4.78968  Sterimol/B3: 5.93744
  Sterimol/B4: 6.71223  Sterimol/L: 14.2308 
 
 Surface and Volume Properties
  Accessible surface: 553.152  Positive charged surface: 415.506  Negative charged surface: 137.646  Volume: 315.5
  Hydrophobic surface: 459.234  Hydrophilic surface: 93.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.