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CHEMDIV-ZINC04598113

 MMsINC code: MMs00938866
Type: Neutral
Formula: C22H24N2O2
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)NC(CC)C
InChI:   InChI=1/C22H24N2O2/c1-3-14(2)23-21(25)19-17-10-6-7-11-18(17)22(26)24-13-12-15-8-4-5-9-16(15)20(19)24/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,23,25)/t14-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -4.46398  SlogP: 3.53357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123818  Sterimol/B1: 2.64831  Sterimol/B2: 4.54744  Sterimol/B3: 5.65437
  Sterimol/B4: 6.86062  Sterimol/L: 13.0216 
 
 Surface and Volume Properties
  Accessible surface: 542.293  Positive charged surface: 347.788  Negative charged surface: 194.505  Volume: 343.625
  Hydrophobic surface: 457.264  Hydrophilic surface: 85.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.