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CHEMDIV-ZINC02370562

 MMsINC code: MMs00874622
Type: Neutral
Formula: C26H34N3+
SMILES:   [NH+](Cc1ccc(N(C)C)cc1)(Cc1ccc(N(C)C)cc1)CCc1ccccc1
InChI:   InChI=1/C26H33N3/c1-27(2)25-14-10-23(11-15-25)20-29(19-18-22-8-6-5-7-9-22)21-24-12-16-26(17-13-24)28(3)4/h5-17H,18-21H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.579 g/mol  logS: -4.68403  SlogP: 4.17917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116856  Sterimol/B1: 2.00304  Sterimol/B2: 6.18935  Sterimol/B3: 6.85661
  Sterimol/B4: 8.50287  Sterimol/L: 17.9863 
 
 Surface and Volume Properties
  Accessible surface: 748.731  Positive charged surface: 567.108  Negative charged surface: 181.623  Volume: 434.375
  Hydrophobic surface: 735.027  Hydrophilic surface: 13.704
 
 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


MMs00874623
CHEMDIV-ZINC02370562