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IBS-ZINC04295146

 MMsINC code: MMs01882959
Type: Neutral
Formula: C20H24N4
SMILES:   n12nc(C)c(c1N=C(C=C2N1CCC(CC1)C)C)-c1ccccc1
InChI:   InChI=1/C20H24N4/c1-14-9-11-23(12-10-14)18-13-15(2)21-20-19(16(3)22-24(18)20)17-7-5-4-6-8-17/h4-8,13-14H,9-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.44 g/mol  logS: -5.17239  SlogP: 4.49482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576415  Sterimol/B1: 2.05396  Sterimol/B2: 3.22268  Sterimol/B3: 3.72638
  Sterimol/B4: 9.23236  Sterimol/L: 17.3379 
 
 Surface and Volume Properties
  Accessible surface: 599.728  Positive charged surface: 417.237  Negative charged surface: 182.491  Volume: 330.625
  Hydrophobic surface: 549.233  Hydrophilic surface: 50.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.