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PUBCHEM-ZINC04760958

 MMsINC code: MMs03167234
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N
InChI:   InChI=1/C22H25N3O4/c23-20(26)18(14-16-8-3-1-4-9-16)24-21(27)19-12-7-13-25(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H2,23,26)(H,24,27)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.33472  SlogP: 2.26677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706556  Sterimol/B1: 3.20597  Sterimol/B2: 3.6007  Sterimol/B3: 4.78972
  Sterimol/B4: 8.26738  Sterimol/L: 18.5939 
 
 Surface and Volume Properties
  Accessible surface: 692.97  Positive charged surface: 438.639  Negative charged surface: 254.331  Volume: 385.125
  Hydrophobic surface: 549.899  Hydrophilic surface: 143.071
 
 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.