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ASINEX-ZINC00852954

 MMsINC code: MMs00193346
Type: Tautomer
Formula: C25H24N4
SMILES:   [nH]1c2c(nc1C(Cc1cc(cc(c1)C)C)Cc1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C25H24N4/c1-16-11-17(2)13-18(12-16)14-19(25-28-22-9-5-6-10-23(22)29-25)15-24-26-20-7-3-4-8-21(20)27-24/h3-13,19H,14-15H2,1-2H3,(H,26,27)(H,28,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.495 g/mol  logS: -6.40409  SlogP: 5.62498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158339  Sterimol/B1: 4.14261  Sterimol/B2: 4.32303  Sterimol/B3: 5.57012
  Sterimol/B4: 7.26363  Sterimol/L: 16.1746 
 
 Surface and Volume Properties
  Accessible surface: 670.646  Positive charged surface: 412.711  Negative charged surface: 257.935  Volume: 387.125
  Hydrophobic surface: 614.201  Hydrophilic surface: 56.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00193345
ASINEX-ZINC00852954