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IFLAB-ZINC05252541

 MMsINC code: MMs02084109
Type: Neutral
Formula: C21H21N3O5
SMILES:   O1CCOc2c1cc(NC(=O)C(=O)Nc1cc3N(CCCc3cc1)C(=O)C)cc2
InChI:   InChI=1/C21H21N3O5/c1-13(25)24-8-2-3-14-4-5-15(11-17(14)24)22-20(26)21(27)23-16-6-7-18-19(12-16)29-10-9-28-18/h4-7,11-12H,2-3,8-10H2,1H3,(H,22,26)(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -4.3221  SlogP: 2.33407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106642  Sterimol/B1: 2.45858  Sterimol/B2: 2.92719  Sterimol/B3: 3.03062
  Sterimol/B4: 8.19977  Sterimol/L: 20.4299 
 
 Surface and Volume Properties
  Accessible surface: 655.893  Positive charged surface: 447.258  Negative charged surface: 208.635  Volume: 358.75
  Hydrophobic surface: 512.777  Hydrophilic surface: 143.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.