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CHEMDIV-ZINC00216735

 MMsINC code: MMs00841987
Type: Neutral
Formula: C20H24N3+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)Cc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C20H23N3/c1-21-15-17(19-9-5-6-10-20(19)21)16-22-11-13-23(14-12-22)18-7-3-2-4-8-18/h2-10,15H,11-14,16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.433 g/mol  logS: -3.28644  SlogP: 2.709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709309  Sterimol/B1: 2.47474  Sterimol/B2: 2.53385  Sterimol/B3: 5.07943
  Sterimol/B4: 7.12841  Sterimol/L: 16.7119 
 
 Surface and Volume Properties
  Accessible surface: 583.838  Positive charged surface: 412.678  Negative charged surface: 167.805  Volume: 329.625
  Hydrophobic surface: 539.381  Hydrophilic surface: 44.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00841988
CHEMDIV-ZINC00216735