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PHARMEK-ZINC01312422

 MMsINC code: MMs02621202
Type: Neutral
Formula: C20H25N5
SMILES:   [nH]1nc2NC(N)=C(C#N)C(c2c1C)c1c(cc(cc1CC)CC)CC
InChI:   InChI=1/C20H25N5/c1-5-12-8-13(6-2)17(14(7-3)9-12)18-15(10-21)19(22)23-20-16(18)11(4)24-25-20/h8-9,18H,5-7,22H2,1-4H3,(H2,23,24,25)/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.455 g/mol  logS: -5.74143  SlogP: 3.65651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.456502  Sterimol/B1: 3.57524  Sterimol/B2: 4.41124  Sterimol/B3: 6.39713
  Sterimol/B4: 7.23788  Sterimol/L: 13.0931 
 
 Surface and Volume Properties
  Accessible surface: 551.679  Positive charged surface: 366.82  Negative charged surface: 184.859  Volume: 338
  Hydrophobic surface: 310.257  Hydrophilic surface: 241.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.