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IBS-ZINC04674082

 MMsINC code: MMs01888298
Type: Neutral
Formula: C25H27N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)C)=C(CCCCC)C(C)=C2C#N
InChI:   InChI=1/C25H26N4/c1-4-5-6-9-20-18(3)21(16-26)25-28-22-10-7-8-11-23(22)29(25)24(20)27-19-14-12-17(2)13-15-19/h7-8,10-15,27H,4-6,9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.519 g/mol  logS: -7.62148  SlogP: 5.9355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162071  Sterimol/B1: 3.45722  Sterimol/B2: 4.7732  Sterimol/B3: 5.22963
  Sterimol/B4: 9.57678  Sterimol/L: 15.8769 
 
 Surface and Volume Properties
  Accessible surface: 694.51  Positive charged surface: 443.365  Negative charged surface: 251.146  Volume: 406.125
  Hydrophobic surface: 562.879  Hydrophilic surface: 131.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01888299
IBS-ZINC04674082