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CHEMDIV-ZINC06733131

 MMsINC code: MMs01004654
Type: Neutral
Formula: C18H21N5O3
SMILES:   O=C1N(CCCCCC)C(=O)Nc2nc3cc(NC(=O)C)ccc3nc12
InChI:   InChI=1/C18H21N5O3/c1-3-4-5-6-9-23-17(25)15-16(22-18(23)26)21-14-10-12(19-11(2)24)7-8-13(14)20-15/h7-8,10H,3-6,9H2,1-2H3,(H,19,24)(H,21,22,26)

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Potential Energy
Epot(MMFF94)=55.4946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.398 g/mol  logS: -3.87938  SlogP: 3.1562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421274  Sterimol/B1: 2.14164  Sterimol/B2: 4.21831  Sterimol/B3: 5.03635
  Sterimol/B4: 5.45675  Sterimol/L: 21.5627 
 
 Surface and Volume Properties
  Accessible surface: 630.568  Positive charged surface: 421.074  Negative charged surface: 209.494  Volume: 329.25
  Hydrophobic surface: 399.912  Hydrophilic surface: 230.656
 
 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.