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CHEMDIV-ZINC06752634

 MMsINC code: MMs01015832
Type: Neutral
Formula: C20H25N2+
SMILES:   [nH+]1c2cc(ccc2[nH]c1C(C)c1ccc(cc1)CC(C)C)C
InChI:   InChI=1/C20H24N2/c1-13(2)11-16-6-8-17(9-7-16)15(4)20-21-18-10-5-14(3)12-19(18)22-20/h5-10,12-13,15H,11H2,1-4H3,(H,21,22)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.434 g/mol  logS: -6.11021  SlogP: 4.64069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562396  Sterimol/B1: 2.10966  Sterimol/B2: 3.64646  Sterimol/B3: 3.80544
  Sterimol/B4: 9.55685  Sterimol/L: 16.2465 
 
 Surface and Volume Properties
  Accessible surface: 592.207  Positive charged surface: 407.64  Negative charged surface: 184.567  Volume: 324.375
  Hydrophobic surface: 490.18  Hydrophilic surface: 102.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01015833
CHEMDIV-ZINC06752634