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CHEMDIV-ZINC00177090

 MMsINC code: MMs00835797
Type: Neutral
Formula: C22H26N2O
SMILES:   OC(CNc1ccc(cc1)C)Cn1c2CCCCc2c2c1cccc2
InChI:   InChI=1/C22H26N2O/c1-16-10-12-17(13-11-16)23-14-18(25)15-24-21-8-4-2-6-19(21)20-7-3-5-9-22(20)24/h2,4,6,8,10-13,18,23,25H,3,5,7,9,14-15H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.207 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: 0.0500394  Sterimol/B1: 3.32765  Sterimol/B2: 4.23376  Sterimol/B3: 5.42487
  Sterimol/B4: 6.47968  Sterimol/L: 17.8922 
 
 Surface and Volume Properties
  Accessible surface: 628.017  Positive charged surface: 416.613  Negative charged surface: 205.836  Volume: 349.5
  Hydrophobic surface: 581.892  Hydrophilic surface: 46.125
 
 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.