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CHEMDIV-ZINC02913069

 MMsINC code: MMs00889761
Type: Neutral
Formula: C22H32N2O2
SMILES:   O=C1N(CCc2ccccc2)C(CC1)(C(=O)NC1CCCCCCC1)C
InChI:   InChI=1/C22H32N2O2/c1-22(21(26)23-19-12-8-3-2-4-9-13-19)16-14-20(25)24(22)17-15-18-10-6-5-7-11-18/h5-7,10-11,19H,2-4,8-9,12-17H2,1H3,(H,23,26)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -4.72038  SlogP: 3.83927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177925  Sterimol/B1: 2.20475  Sterimol/B2: 3.48475  Sterimol/B3: 6.25727
  Sterimol/B4: 8.40032  Sterimol/L: 14.3956 
 
 Surface and Volume Properties
  Accessible surface: 609.876  Positive charged surface: 397.01  Negative charged surface: 212.866  Volume: 374
  Hydrophobic surface: 538.5  Hydrophilic surface: 71.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.