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NIH-ZINC04057553

MMsINC code: MMs02529868

Type: Neutral
Formula: C21H26N2O5
SMILES:   O(C(=O)C1CCN(CC1)C(=O)Cc1c2c(n(CC)c1C(O)=O)cccc2)CC
InChI:   InChI=1/C21H26N2O5/c1-3-23-17-8-6-5-7-15(17)16(19(23)20(25)26)13-18(24)22-11-9-14(10-12-22)21(27)28-4-2/h5-8,14H,3-4,9-13H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.4039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -3.16417  SlogP: 2.96997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059636  Sterimol/B1: 2.81798  Sterimol/B2: 4.57237  Sterimol/B3: 5.34105
  Sterimol/B4: 6.89093  Sterimol/L: 19.6077 
 
 Surface and Volume Properties
  Accessible surface: 666.236  Positive charged surface: 466.311  Negative charged surface: 196.462  Volume: 373.625
  Hydrophobic surface: 494.823  Hydrophilic surface: 171.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02529869
NIH-ZINC04057553