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CHEMDIV-ZINC02928451

 MMsINC code: MMs00893089
Type: Neutral
Formula: C23H30N2O3
SMILES:   O(C(=O)c1cc(n(CC(=O)NC2CCC(CC2)C)c1C)-c1ccccc1)CC
InChI:   InChI=1/C23H30N2O3/c1-4-28-23(27)20-14-21(18-8-6-5-7-9-18)25(17(20)3)15-22(26)24-19-12-10-16(2)11-13-19/h5-9,14,16,19H,4,10-13,15H2,1-3H3,(H,24,26)/t16-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -5.29855  SlogP: 4.60152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659692  Sterimol/B1: 2.47017  Sterimol/B2: 2.81917  Sterimol/B3: 5.7258
  Sterimol/B4: 9.83514  Sterimol/L: 19.2707 
 
 Surface and Volume Properties
  Accessible surface: 702.405  Positive charged surface: 473.738  Negative charged surface: 228.667  Volume: 393.75
  Hydrophobic surface: 588.917  Hydrophilic surface: 113.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.