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PUBCHEM-ZINC05599716

 MMsINC code: MMs03319749
Type: Neutral
Formula: C17H21N
SMILES:   N(CC(Cc1ccccc1)c1ccccc1)(C)C
InChI:   InChI=1/C17H21N/c1-18(2)14-17(16-11-7-4-8-12-16)13-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.362 g/mol  logS: -3.02173  SlogP: 3.57447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20994  Sterimol/B1: 2.05374  Sterimol/B2: 3.10973  Sterimol/B3: 5.41395
  Sterimol/B4: 6.14833  Sterimol/L: 14.1799 
 
 Surface and Volume Properties
  Accessible surface: 496.946  Positive charged surface: 345.193  Negative charged surface: 151.753  Volume: 271.25
  Hydrophobic surface: 496.946  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


MMs03319750
PUBCHEM-ZINC05599716