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AURORAFEINCHEMIE-ZINC03554417

 MMsINC code: MMs00456464
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(CC)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C22H28N2O3/c1-5-27-19-12-10-18(11-13-19)21(25)24-20(15(2)3)22(26)23-14-17-8-6-16(4)7-9-17/h6-13,15,20H,5,14H2,1-4H3,(H,23,26)(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -5.05374  SlogP: 3.73092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461548  Sterimol/B1: 2.35019  Sterimol/B2: 3.97998  Sterimol/B3: 4.1177
  Sterimol/B4: 6.89588  Sterimol/L: 22.2814 
 
 Surface and Volume Properties
  Accessible surface: 695.118  Positive charged surface: 440.626  Negative charged surface: 254.492  Volume: 378.375
  Hydrophobic surface: 564.312  Hydrophilic surface: 130.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.