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IBS-ZINC02224043

 MMsINC code: MMs01807989
Type: Neutral
Formula: C25H24N5O2+
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)c1[n+]2c([nH]c3c2cccc3)c(C#N)c(c1)
C
InChI:   InChI=1/C25H23N5O2/c1-17-12-24(30-21-5-3-2-4-20(21)27-25(30)19(17)14-26)29-10-8-28(9-11-29)15-18-6-7-22-23(13-18)32-16-31-22/h2-7,12-13H,8-11,15-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.5 g/mol  logS: -6.23163  SlogP: 3.404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718457  Sterimol/B1: 1.969  Sterimol/B2: 4.08519  Sterimol/B3: 4.53895
  Sterimol/B4: 10.5702  Sterimol/L: 18.618 
 
 Surface and Volume Properties
  Accessible surface: 691.593  Positive charged surface: 469.741  Negative charged surface: 221.851  Volume: 406.75
  Hydrophobic surface: 508.304  Hydrophilic surface: 183.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01807990
IBS-ZINC02224043