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CHEMDIV-ZINC00219365

 MMsINC code: MMs00842885
Type: Neutral
Formula: C16H22N2O2
SMILES:   O=C1N(CC(C1)C(=O)NC(C)C)C(C)c1ccccc1
InChI:   InChI=1/C16H22N2O2/c1-11(2)17-16(20)14-9-15(19)18(10-14)12(3)13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,17,20)/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -2.36646  SlogP: 2.2162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132073  Sterimol/B1: 3.30971  Sterimol/B2: 4.54514  Sterimol/B3: 5.14922
  Sterimol/B4: 5.31744  Sterimol/L: 13.3384 
 
 Surface and Volume Properties
  Accessible surface: 510.551  Positive charged surface: 336.993  Negative charged surface: 173.557  Volume: 283.75
  Hydrophobic surface: 390.024  Hydrophilic surface: 120.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.