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ASINEX-ZINC00845782

 MMsINC code: MMs00189933
Type: Neutral
Formula: C24H27N4+
SMILES:   [nH+]1c2cc(NCc3ccc(N(C)C)cc3)ccc2n(Cc2ccccc2)c1C
InChI:   InChI=1/C24H26N4/c1-18-26-23-15-21(25-16-19-9-12-22(13-10-19)27(2)3)11-14-24(23)28(18)17-20-7-5-4-6-8-20/h4-15,25H,16-17H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.508 g/mol  logS: -4.92616  SlogP: 5.02302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437868  Sterimol/B1: 2.22071  Sterimol/B2: 2.30215  Sterimol/B3: 5.35812
  Sterimol/B4: 7.18328  Sterimol/L: 21.9961 
 
 Surface and Volume Properties
  Accessible surface: 699.363  Positive charged surface: 495.616  Negative charged surface: 203.747  Volume: 394.75
  Hydrophobic surface: 632.967  Hydrophilic surface: 66.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00189934
ASINEX-ZINC00845782