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PUBCHEM-ZINC04704029

 MMsINC code: MMs03161151
Type: Neutral
Formula: C22H27NO2
SMILES:   O=C1N(C(CC)C)C(=O)c2c1cc(cc2)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H27NO2/c1-3-13(2)23-20(24)18-5-4-17(9-19(18)21(23)25)22-10-14-6-15(11-22)8-16(7-14)12-22/h4-5,9,13-16H,3,6-8,10-12H2,1-2H3/t13-,14-,15+,16-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -7.5957  SlogP: 4.5489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898133  Sterimol/B1: 2.42884  Sterimol/B2: 2.4448  Sterimol/B3: 5.55262
  Sterimol/B4: 5.9622  Sterimol/L: 16.0092 
 
 Surface and Volume Properties
  Accessible surface: 575.335  Positive charged surface: 401.445  Negative charged surface: 173.89  Volume: 339.75
  Hydrophobic surface: 473.837  Hydrophilic surface: 101.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.