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PUBCHEM-ZINC03007699

 MMsINC code: MMs02979045
Type: Neutral
Formula: C21H25N3O5
SMILES:   O1CCCC1CNC(=O)C(=O)c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2
InChI:   InChI=1/C21H25N3O5/c25-19(23-7-10-28-11-8-23)14-24-13-17(16-5-1-2-6-18(16)24)20(26)21(27)22-12-15-4-3-9-29-15/h1-2,5-6,13,15H,3-4,7-12,14H2,(H,22,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.447 g/mol  logS: -3.09935  SlogP: 1.2444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390715  Sterimol/B1: 2.52507  Sterimol/B2: 3.46989  Sterimol/B3: 3.79484
  Sterimol/B4: 10.2751  Sterimol/L: 18.3864 
 
 Surface and Volume Properties
  Accessible surface: 691.187  Positive charged surface: 497.061  Negative charged surface: 188.283  Volume: 375.75
  Hydrophobic surface: 561.234  Hydrophilic surface: 129.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.