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CHEMDIV-ZINC02464951

 MMsINC code: MMs00877932
Type: Neutral
Formula: C20H26N3+
SMILES:   [nH+]1c2cc(NCc3ccc(cc3)CC)ccc2n(c1)C(C)(C)C
InChI:   InChI=1/C20H25N3/c1-5-15-6-8-16(9-7-15)13-21-17-10-11-19-18(12-17)22-14-23(19)20(2,3)4/h6-12,14,21H,5,13H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.449 g/mol  logS: -5.20933  SlogP: 4.96277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372075  Sterimol/B1: 2.94839  Sterimol/B2: 3.64016  Sterimol/B3: 3.66317
  Sterimol/B4: 5.21264  Sterimol/L: 20.3221 
 
 Surface and Volume Properties
  Accessible surface: 612.587  Positive charged surface: 432.499  Negative charged surface: 180.088  Volume: 337.875
  Hydrophobic surface: 471.029  Hydrophilic surface: 141.558
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00877933
CHEMDIV-ZINC02464951