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IFLAB-ZINC00072048

 MMsINC code: MMs01972819
Type: Neutral
Formula: C23H24N3+
SMILES:   [nH+]1ccc(cc1NC(c1c2c([nH]c1C)cccc2)c1ccc(cc1)C)C
InChI:   InChI=1/C23H23N3/c1-15-8-10-18(11-9-15)23(26-21-14-16(2)12-13-24-21)22-17(3)25-20-7-5-4-6-19(20)22/h4-14,23,25H,1-3H3,(H,24,26)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.466 g/mol  logS: -5.297  SlogP: 5.20426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317086  Sterimol/B1: 2.0815  Sterimol/B2: 4.4579  Sterimol/B3: 6.02806
  Sterimol/B4: 10.2115  Sterimol/L: 15.1408 
 
 Surface and Volume Properties
  Accessible surface: 632.254  Positive charged surface: 406.495  Negative charged surface: 222.965  Volume: 365.125
  Hydrophobic surface: 551.573  Hydrophilic surface: 80.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: 1
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Ions/Tautomers related molecules


MMs01972820
IFLAB-ZINC00072048