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IBS-ZINC04674693

 MMsINC code: MMs01888341
Type: Tautomer
Formula: C25H26N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2Nc1ccc(cc1)CCCC)CCC
InChI:   InChI=1/C25H26N4/c1-3-5-9-18-12-14-20(15-13-18)27-24-16-19(8-4-2)21(17-26)25-28-22-10-6-7-11-23(22)29(24)25/h6-7,10-16,27H,3-5,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.511 g/mol  logS: -8.14414  SlogP: 6.38025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960429  Sterimol/B1: 3.133  Sterimol/B2: 3.46399  Sterimol/B3: 5.63758
  Sterimol/B4: 10.3787  Sterimol/L: 17.3878 
 
 Surface and Volume Properties
  Accessible surface: 693.412  Positive charged surface: 446.915  Negative charged surface: 246.497  Volume: 397.125
  Hydrophobic surface: 543.289  Hydrophilic surface: 150.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01888340
IBS-ZINC04674693