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IBS-ZINC02199425

 MMsINC code: MMs01799959
Type: Neutral
Formula: C28H24N3+
SMILES:   [nH+]1c(c([nH]c1-c1ccc(N(C)c2ccccc2)cc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C28H23N3/c1-31(24-15-9-4-10-16-24)25-19-17-23(18-20-25)28-29-26(21-11-5-2-6-12-21)27(30-28)22-13-7-3-8-14-22/h2-20H,1H3,(H,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.521 g/mol  logS: -9.192  SlogP: 6.5977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785005  Sterimol/B1: 2.211  Sterimol/B2: 5.38715  Sterimol/B3: 6.46065
  Sterimol/B4: 7.29581  Sterimol/L: 19.1486 
 
 Surface and Volume Properties
  Accessible surface: 726.21  Positive charged surface: 447.679  Negative charged surface: 278.531  Volume: 420.25
  Hydrophobic surface: 686.662  Hydrophilic surface: 39.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01799960
IBS-ZINC02199425