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PUBCHEM-ZINC05603234

 MMsINC code: MMs03321460
Type: Neutral
Formula: C18H23N
SMILES:   N(C(c1c(cccc1C)C)c1ccccc1C)(C)C
InChI:   InChI=1/C18H23N/c1-13-9-6-7-12-16(13)18(19(4)5)17-14(2)10-8-11-15(17)3/h6-12,18H,1-5H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.389 g/mol  logS: -4.44599  SlogP: 4.35836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.519137  Sterimol/B1: 2.50508  Sterimol/B2: 3.26104  Sterimol/B3: 5.74822
  Sterimol/B4: 7.44062  Sterimol/L: 11.557 
 
 Surface and Volume Properties
  Accessible surface: 469.014  Positive charged surface: 326.102  Negative charged surface: 142.912  Volume: 280
  Hydrophobic surface: 469.014  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs03321461
PUBCHEM-ZINC05603234