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CHEMDIV-ZINC04760116

 MMsINC code: MMs00948066
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C22H24N2O5/c25-20(24-13-7-12-19(24)21(26)27)18(14-16-8-3-1-4-9-16)23-22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,28)(H,26,27)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.052  SlogP: 2.86607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789403  Sterimol/B1: 2.43807  Sterimol/B2: 3.66546  Sterimol/B3: 4.18216
  Sterimol/B4: 10.7618  Sterimol/L: 17.3247 
 
 Surface and Volume Properties
  Accessible surface: 692.344  Positive charged surface: 412.147  Negative charged surface: 280.197  Volume: 378.25
  Hydrophobic surface: 541.587  Hydrophilic surface: 150.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00948067
CHEMDIV-ZINC04760116