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CHEMBRIDGE-ZINC00615638

 MMsINC code: MMs00634466
Type: Neutral
Formula: C22H22N3+
SMILES:   [nH+]1c2c(n(Cc3ccccc3)c1-c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C22H21N3/c1-24(2)19-14-12-18(13-15-19)22-23-20-10-6-7-11-21(20)25(22)16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.439 g/mol  logS: -6.05517  SlogP: 4.5031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123812  Sterimol/B1: 2.37013  Sterimol/B2: 4.30148  Sterimol/B3: 5.02198
  Sterimol/B4: 6.81429  Sterimol/L: 16.0197 
 
 Surface and Volume Properties
  Accessible surface: 590.628  Positive charged surface: 420.499  Negative charged surface: 170.129  Volume: 349.625
  Hydrophobic surface: 548.091  Hydrophilic surface: 42.537
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00634467
CHEMBRIDGE-ZINC00615638