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IBS-ZINC05460550

 MMsINC code: MMs01950603
Type: Neutral
Formula: C23H22N3+
SMILES:   [nH+]1c2c(n3c1NC(CC3c1cc(ccc1)C)c1ccccc1)cccc2
InChI:   InChI=1/C23H21N3/c1-16-8-7-11-18(14-16)22-15-20(17-9-3-2-4-10-17)25-23-24-19-12-5-6-13-21(19)26(22)23/h2-14,20,22H,15H2,1H3,(H,24,25)/p+1/t20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.45 g/mol  logS: -6.43273  SlogP: 5.10112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231718  Sterimol/B1: 2.46463  Sterimol/B2: 2.77947  Sterimol/B3: 5.20714
  Sterimol/B4: 10.4397  Sterimol/L: 13.5065 
 
 Surface and Volume Properties
  Accessible surface: 603.681  Positive charged surface: 382.69  Negative charged surface: 220.99  Volume: 350.875
  Hydrophobic surface: 540.623  Hydrophilic surface: 63.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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


MMs01950604
IBS-ZINC05460550