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CHEMDIV-ZINC04936238

 MMsINC code: MMs00970950
Type: Neutral
Formula: C20H25N5O
SMILES:   O=C(NCC(C)c1ccccc1)CCC=1C(=Nc2n(nc(n2)C)C=1C)C
InChI:   InChI=1/C20H25N5O/c1-13(17-8-6-5-7-9-17)12-21-19(26)11-10-18-14(2)22-20-23-16(4)24-25(20)15(18)3/h5-9,13H,10-12H2,1-4H3,(H,21,26)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=87.8247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -3.63913  SlogP: 3.62362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044024  Sterimol/B1: 2.36063  Sterimol/B2: 3.50523  Sterimol/B3: 4.33761
  Sterimol/B4: 7.1825  Sterimol/L: 21.2933 
 
 Surface and Volume Properties
  Accessible surface: 657.719  Positive charged surface: 407.494  Negative charged surface: 250.225  Volume: 356.75
  Hydrophobic surface: 516.104  Hydrophilic surface: 141.615
 
 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.