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FDA-ZINC01081579

 MMsINC code: MMs01725418
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C(=O)C=1n2c3C4N(CCCC4(C=1)CC)CCc3c1c2cccc1)CC
InChI:   InChI=1/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.25847  SlogP: 4.24377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126974  Sterimol/B1: 2.36836  Sterimol/B2: 3.54041  Sterimol/B3: 4.51191
  Sterimol/B4: 11.2214  Sterimol/L: 14.2332 
 
 Surface and Volume Properties
  Accessible surface: 579.803  Positive charged surface: 394.809  Negative charged surface: 180.341  Volume: 349.5
  Hydrophobic surface: 491.497  Hydrophilic surface: 88.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01725419
FDA-ZINC01081579