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NCID-ZINC05015113

 MMsINC code: MMs02428651
Type: Neutral
Formula: C22H24N2O3
SMILES:   O1C2CC(=O)N3C4C5(CCN6CC(C(CC56OC)C24)=CC1)c1c3cccc1
InChI:   InChI=1/C22H24N2O3/c1-26-22-11-14-13-6-9-27-17-10-18(25)24-16-5-3-2-4-15(16)21(22,20(24)19(14)17)7-8-23(22)12-13/h2-6,14,17,19-20H,7-12H2,1H3/t14-,17+,19-,20+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -3.03098  SlogP: 2.0666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229181  Sterimol/B1: 2.0731  Sterimol/B2: 2.89921  Sterimol/B3: 5.37711
  Sterimol/B4: 9.61121  Sterimol/L: 13.5873 
 
 Surface and Volume Properties
  Accessible surface: 516.808  Positive charged surface: 388.621  Negative charged surface: 128.187  Volume: 334.875
  Hydrophobic surface: 437.425  Hydrophilic surface: 79.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.