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PUBCHEM-ZINC05065594

 MMsINC code: MMs03196455
Type: Neutral
Formula: C22H30N2O3
SMILES:   O(C(=O)C(NC(=O)NCC12CC3CC(C1)CC(C2)C3)Cc1ccccc1)C
InChI:   InChI=1/C22H30N2O3/c1-27-20(25)19(10-15-5-3-2-4-6-15)24-21(26)23-14-22-11-16-7-17(12-22)9-18(8-16)13-22/h2-6,16-19H,7-14H2,1H3,(H2,23,24,26)/t16-,17+,18-,19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.493 g/mol  logS: -5.55959  SlogP: 3.28627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0862424  Sterimol/B1: 2.08011  Sterimol/B2: 3.79297  Sterimol/B3: 4.05724
  Sterimol/B4: 10.8565  Sterimol/L: 15.4787 
 
 Surface and Volume Properties
  Accessible surface: 651.964  Positive charged surface: 481.746  Negative charged surface: 170.217  Volume: 371.125
  Hydrophobic surface: 583.396  Hydrophilic surface: 68.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.