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IBS-ZINC05197707

 MMsINC code: MMs01928828
Type: Neutral
Formula: C23H23N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)CCCC)=CC(C)=C2C#N
InChI:   InChI=1/C23H22N4/c1-3-4-7-17-10-12-18(13-11-17)25-22-14-16(2)19(15-24)23-26-20-8-5-6-9-21(20)27(22)23/h5-6,8-14,25H,3-4,7H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.465 g/mol  logS: -7.08931  SlogP: 5.01915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461631  Sterimol/B1: 2.5012  Sterimol/B2: 5.35146  Sterimol/B3: 5.48558
  Sterimol/B4: 7.13305  Sterimol/L: 18.7775 
 
 Surface and Volume Properties
  Accessible surface: 670.155  Positive charged surface: 423.266  Negative charged surface: 246.889  Volume: 370.375
  Hydrophobic surface: 520.613  Hydrophilic surface: 149.542
 
 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


MMs01928829
IBS-ZINC05197707