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ENAMINE-ZINC03306263

 MMsINC code: MMs01361316
Type: Neutral
Formula: C18H22N2O
SMILES:   O=C(NCC(N(C)C)c1ccccc1)c1cc(ccc1)C
InChI:   InChI=1/C18H22N2O/c1-14-8-7-11-16(12-14)18(21)19-13-17(20(2)3)15-9-5-4-6-10-15/h4-12,17H,13H2,1-3H3,(H,19,21)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -3.67072  SlogP: 3.12322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092593  Sterimol/B1: 3.37212  Sterimol/B2: 4.13247  Sterimol/B3: 4.42314
  Sterimol/B4: 6.56848  Sterimol/L: 15.6478 
 
 Surface and Volume Properties
  Accessible surface: 552.667  Positive charged surface: 376.421  Negative charged surface: 176.247  Volume: 300.5
  Hydrophobic surface: 512.037  Hydrophilic surface: 40.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01361317
ENAMINE-ZINC03306263