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CHEMDIV-ZINC03893667

 MMsINC code: MMs00917212
Type: Neutral
Formula: C18H22N3+
SMILES:   [NH+]1(CCN(CC1)c1cc(cc2c1[nH]c1c2cccc1)C)C
InChI:   InChI=1/C18H21N3/c1-13-11-15-14-5-3-4-6-16(14)19-18(15)17(12-13)21-9-7-20(2)8-10-21/h3-6,11-12,19H,7-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.395 g/mol  logS: -3.94513  SlogP: 1.96422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585359  Sterimol/B1: 2.07087  Sterimol/B2: 3.31426  Sterimol/B3: 3.57377
  Sterimol/B4: 10.1225  Sterimol/L: 14.8784 
 
 Surface and Volume Properties
  Accessible surface: 536.281  Positive charged surface: 385.462  Negative charged surface: 139.407  Volume: 297.625
  Hydrophobic surface: 474.442  Hydrophilic surface: 61.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00917213
CHEMDIV-ZINC03893667