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PUBCHEM-ZINC04704030

 MMsINC code: MMs03161152
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0202 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: 0.0898468  Sterimol/B1: 2.42787  Sterimol/B2: 2.44845  Sterimol/B3: 5.55428
  Sterimol/B4: 5.96187  Sterimol/L: 16.0095 
 
 Surface and Volume Properties
  Accessible surface: 571.779  Positive charged surface: 401.905  Negative charged surface: 169.874  Volume: 339.375
  Hydrophobic surface: 471.176  Hydrophilic surface: 100.603
 
 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.