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ENAMINE-ZINC05958712

 MMsINC code: MMs01648694
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C(=O)CNC(=O)c1cc2c(cc1)cccc2)CC(=O)N1C(CCCC1C)C
InChI:   InChI=1/C22H26N2O4/c1-15-6-5-7-16(2)24(15)20(25)14-28-21(26)13-23-22(27)19-11-10-17-8-3-4-9-18(17)12-19/h3-4,8-12,15-16H,5-7,13-14H2,1-2H3,(H,23,27)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.29221  SlogP: 2.9023  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0101137  Sterimol/B1: 2.05437  Sterimol/B2: 2.83847  Sterimol/B3: 3.34637
  Sterimol/B4: 6.86483  Sterimol/L: 21.7309 
 
 Surface and Volume Properties
  Accessible surface: 662.761  Positive charged surface: 421.502  Negative charged surface: 231.951  Volume: 366.875
  Hydrophobic surface: 520.667  Hydrophilic surface: 142.094
 
 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: no related molecules available.