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CHEMDIV-ZINC00215006

 MMsINC code: MMs00841533
Type: Neutral
Formula: C20H24N4O
SMILES:   O=C1NC(=NC(=C1C#N)c1ccc(cc1)C(C)C)N1CCCCCC1
InChI:   InChI=1/C20H24N4O/c1-14(2)15-7-9-16(10-8-15)18-17(13-21)19(25)23-20(22-18)24-11-5-3-4-6-12-24/h7-10,14H,3-6,11-12H2,1-2H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -5.31577  SlogP: 3.40648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526869  Sterimol/B1: 2.34684  Sterimol/B2: 3.42841  Sterimol/B3: 4.56973
  Sterimol/B4: 7.37141  Sterimol/L: 16.5625 
 
 Surface and Volume Properties
  Accessible surface: 605.016  Positive charged surface: 409.753  Negative charged surface: 195.263  Volume: 338.625
  Hydrophobic surface: 421.321  Hydrophilic surface: 183.695
 
 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: no related molecules available.