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NCID-ZINC05179345

 MMsINC code: MMs02445771
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC1NC(=O)C(NC1=O)CC(C)C
InChI:   InChI=1/C22H26N2O3/c1-15(2)12-19-21(25)24-20(22(26)23-19)13-16-8-10-18(11-9-16)27-14-17-6-4-3-5-7-17/h3-11,15,19-20H,12-14H2,1-2H3,(H,23,26)(H,24,25)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -5.29159  SlogP: 3.10377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379788  Sterimol/B1: 2.56369  Sterimol/B2: 3.07158  Sterimol/B3: 4.17569
  Sterimol/B4: 6.31457  Sterimol/L: 21.696 
 
 Surface and Volume Properties
  Accessible surface: 662.794  Positive charged surface: 400.851  Negative charged surface: 261.943  Volume: 368.75
  Hydrophobic surface: 508.795  Hydrophilic surface: 153.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.