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AURORAFEINCHEMIE-ZINC06779950

 MMsINC code: MMs00481595
Type: Neutral
Formula: C20H27N3O5
SMILES:   OC(=O)C1CCCCC1C(=O)NNC(=O)CCC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C20H27N3O5/c1-12-7-8-14(11-13(12)2)21-17(24)9-10-18(25)22-23-19(26)15-5-3-4-6-16(15)20(27)28/h7-8,11,15-16H,3-6,9-10H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.452 g/mol  logS: -3.84733  SlogP: 2.06054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273026  Sterimol/B1: 3.51135  Sterimol/B2: 3.81335  Sterimol/B3: 4.17587
  Sterimol/B4: 5.71603  Sterimol/L: 20.5414 
 
 Surface and Volume Properties
  Accessible surface: 690.333  Positive charged surface: 461.851  Negative charged surface: 228.482  Volume: 368.875
  Hydrophobic surface: 490.119  Hydrophilic surface: 200.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00481596
AURORAFEINCHEMIE-ZINC06779950