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PUBCHEM-ZINC05852505

 MMsINC code: MMs03417627
Type: Neutral
Formula: C17H22N2
SMILES:   N(C)(C)c1ccc(cc1)C(NC)Cc1ccccc1
InChI:   InChI=1/C17H22N2/c1-18-17(13-14-7-5-4-6-8-14)15-9-11-16(12-10-15)19(2)3/h4-12,17-18H,13H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.377 g/mol  logS: -2.88216  SlogP: 3.35127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853779  Sterimol/B1: 1.969  Sterimol/B2: 2.46036  Sterimol/B3: 5.51157
  Sterimol/B4: 5.67665  Sterimol/L: 16.2983 
 
 Surface and Volume Properties
  Accessible surface: 528.443  Positive charged surface: 395.556  Negative charged surface: 132.887  Volume: 283.5
  Hydrophobic surface: 519.874  Hydrophilic surface: 8.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03417628
PUBCHEM-ZINC05852505