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CHEMDIV-ZINC00448302

 MMsINC code: MMs00853640
Type: Neutral
Formula: C22H24N2O2
SMILES:   O=C1CCCc2c1n(c1c2cc(cc1)C)CC(O)CNc1ccccc1
InChI:   InChI=1/C22H24N2O2/c1-15-10-11-20-19(12-15)18-8-5-9-21(26)22(18)24(20)14-17(25)13-23-16-6-3-2-4-7-16/h2-4,6-7,10-12,17,23,25H,5,8-9,13-14H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -4.15636  SlogP: 4.20809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578051  Sterimol/B1: 2.45536  Sterimol/B2: 3.59771  Sterimol/B3: 3.95714
  Sterimol/B4: 9.63741  Sterimol/L: 17.6726 
 
 Surface and Volume Properties
  Accessible surface: 628.336  Positive charged surface: 395.301  Negative charged surface: 227.406  Volume: 353
  Hydrophobic surface: 550.758  Hydrophilic surface: 77.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.