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ANALYTICONDISCOVERY-ZINC04222635

 MMsINC code: MMs00031110
Type: Neutral
Formula: C23H38N2O2
SMILES:   O(CCN(C)C)c1cc(c2c(CC(CC2)C(C(=O)NC(C)(C)C)C)c1C)C
InChI:   InChI=1/C23H38N2O2/c1-15-13-21(27-12-11-25(7)8)17(3)20-14-18(9-10-19(15)20)16(2)22(26)24-23(4,5)6/h13,16,18H,9-12,14H2,1-8H3,(H,24,26)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.569 g/mol  logS: -4.64278  SlogP: 3.89948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482978  Sterimol/B1: 2.00978  Sterimol/B2: 3.03369  Sterimol/B3: 4.39549
  Sterimol/B4: 9.55677  Sterimol/L: 18.2467 
 
 Surface and Volume Properties
  Accessible surface: 704.162  Positive charged surface: 549.553  Negative charged surface: 154.609  Volume: 406.5
  Hydrophobic surface: 614.648  Hydrophilic surface: 89.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00031111
ANALYTICONDISCOVERY-ZINC04222635