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CHEMDIV-ZINC02917795

 MMsINC code: MMs00890904
Type: Neutral
Formula: C24H22N3+
SMILES:   [nH+]1c2c(n3c1NC(=CC3c1ccccc1C)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C24H21N3/c1-16-11-13-18(14-12-16)21-15-23(19-8-4-3-7-17(19)2)27-22-10-6-5-9-20(22)25-24(27)26-21/h3-15,23H,1-2H3,(H,25,26)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.461 g/mol  logS: -7.27625  SlogP: 5.22374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127814  Sterimol/B1: 3.84158  Sterimol/B2: 4.97807  Sterimol/B3: 6.08751
  Sterimol/B4: 6.09453  Sterimol/L: 16.5697 
 
 Surface and Volume Properties
  Accessible surface: 630.287  Positive charged surface: 384.376  Negative charged surface: 245.911  Volume: 365.25
  Hydrophobic surface: 564.201  Hydrophilic surface: 66.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00890905
CHEMDIV-ZINC02917795