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CHEMDIV-ZINC04678510

 MMsINC code: MMs00941741
Type: Neutral
Formula: C21H26N3+
SMILES:   [nH+]1cc(n(C)c1NCc1ccc(cc1)C(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H25N3/c1-15(2)18-11-7-17(8-12-18)13-22-21-23-14-20(24(21)4)19-9-5-16(3)6-10-19/h5-12,14-15H,13H2,1-4H3,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.46 g/mol  logS: -6.39828  SlogP: 5.17572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348104  Sterimol/B1: 2.89913  Sterimol/B2: 3.69449  Sterimol/B3: 3.74283
  Sterimol/B4: 5.65205  Sterimol/L: 20.8059 
 
 Surface and Volume Properties
  Accessible surface: 653.481  Positive charged surface: 474.381  Negative charged surface: 179.1  Volume: 349.75
  Hydrophobic surface: 531.947  Hydrophilic surface: 121.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00941742
CHEMDIV-ZINC04678510