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ENAMINE-ZINC03339027

 MMsINC code: MMs01381866
Type: Neutral
Formula: C18H23N3O2
SMILES:   o1cccc1C(N(C)C)CNCC(=O)N1CCc2c1cccc2
InChI:   InChI=1/C18H23N3O2/c1-20(2)16(17-8-5-11-23-17)12-19-13-18(22)21-10-9-14-6-3-4-7-15(14)21/h3-8,11,16,19H,9-10,12-13H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -2.84915  SlogP: 2.15667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593614  Sterimol/B1: 2.30935  Sterimol/B2: 3.70293  Sterimol/B3: 4.19947
  Sterimol/B4: 7.13571  Sterimol/L: 16.1581 
 
 Surface and Volume Properties
  Accessible surface: 587  Positive charged surface: 413.131  Negative charged surface: 173.869  Volume: 315.75
  Hydrophobic surface: 533.596  Hydrophilic surface: 53.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01381867
ENAMINE-ZINC03339027