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IBS-ZINC02072916

 MMsINC code: MMs01781556
Type: Neutral
Formula: C23H24N3+
SMILES:   [nH+]1c2c(ccc3c2cccc3)c(NCCNc2ccc(cc2)C)cc1C
InChI:   InChI=1/C23H23N3/c1-16-7-10-19(11-8-16)24-13-14-25-22-15-17(2)26-23-20-6-4-3-5-18(20)9-12-21(22)23/h3-12,15,24H,13-14H2,1-2H3,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.466 g/mol  logS: -6.00148  SlogP: 4.94794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00459164  Sterimol/B1: 2.40192  Sterimol/B2: 2.52162  Sterimol/B3: 4.20577
  Sterimol/B4: 7.07165  Sterimol/L: 21.0508 
 
 Surface and Volume Properties
  Accessible surface: 661.014  Positive charged surface: 407.438  Negative charged surface: 236.969  Volume: 360.375
  Hydrophobic surface: 612.305  Hydrophilic surface: 48.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01781557
IBS-ZINC02072916