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NCID-ZINC03589170

 MMsINC code: MMs02380566
Type: Neutral
Formula: C21H25N3O5
SMILES:   O1CC(NC(=O)Cc2ccccc2)C(=O)N2C(CCC2)C(=O)N2C(CCC2)C1=O
InChI:   InChI=1/C21H25N3O5/c25-18(12-14-6-2-1-3-7-14)22-15-13-29-21(28)17-9-5-11-24(17)20(27)16-8-4-10-23(16)19(15)26/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,25)/t15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.447 g/mol  logS: -3.38741  SlogP: 0.25267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125624  Sterimol/B1: 3.9007  Sterimol/B2: 4.65901  Sterimol/B3: 4.77175
  Sterimol/B4: 6.37171  Sterimol/L: 16.4452 
 
 Surface and Volume Properties
  Accessible surface: 601.095  Positive charged surface: 394.332  Negative charged surface: 206.763  Volume: 367.25
  Hydrophobic surface: 495.136  Hydrophilic surface: 105.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.