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CHEMDIV-ZINC00571474

 MMsINC code: MMs00855483
Type: Neutral
Formula: C22H26N2O
SMILES:   OC(CNc1ccccc1)Cn1c2CCCCc2c2cc(ccc12)C
InChI:   InChI=1/C22H26N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h2-4,7-8,11-13,18,23,25H,5-6,9-10,14-15H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -4.51978  SlogP: 4.56786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060317  Sterimol/B1: 2.41239  Sterimol/B2: 3.58999  Sterimol/B3: 3.97495
  Sterimol/B4: 9.93704  Sterimol/L: 17.3039 
 
 Surface and Volume Properties
  Accessible surface: 628.548  Positive charged surface: 417.477  Negative charged surface: 205.442  Volume: 351.875
  Hydrophobic surface: 582.318  Hydrophilic surface: 46.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.