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PUBCHEM-ZINC03679153

 MMsINC code: MMs03040443
Type: Neutral
Formula: C21H22N2O2
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1cc(C)c(cc1C)C
InChI:   InChI=1/C21H22N2O2/c1-11-8-13(3)15(9-12(11)2)19-20-16(10-18(23-19)21(24)25)14-6-4-5-7-17(14)22-20/h4-9,18-19,22-23H,10H2,1-3H3,(H,24,25)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -4.93757  SlogP: 3.87693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197641  Sterimol/B1: 3.80549  Sterimol/B2: 4.96912  Sterimol/B3: 5.4061
  Sterimol/B4: 7.94714  Sterimol/L: 14.5138 
 
 Surface and Volume Properties
  Accessible surface: 586.903  Positive charged surface: 337.148  Negative charged surface: 244.349  Volume: 329.625
  Hydrophobic surface: 477.82  Hydrophilic surface: 109.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.