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IBS-ZINC04674693

 MMsINC code: MMs01888340
Type: Neutral
Formula: C25H27N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)CCCC)=CC(CCC)=C2C#N
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.519 g/mol  logS: -8.11975  SlogP: 5.79935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498847  Sterimol/B1: 2.50009  Sterimol/B2: 5.24401  Sterimol/B3: 7.40217
  Sterimol/B4: 7.68273  Sterimol/L: 19.1688 
 
 Surface and Volume Properties
  Accessible surface: 723.446  Positive charged surface: 470.938  Negative charged surface: 252.508  Volume: 407.875
  Hydrophobic surface: 558.419  Hydrophilic surface: 165.027
 
 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


MMs01888341
IBS-ZINC04674693