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CHEMBLOCK-ZINC04602424

MMsINC code: MMs00561187

Type: Neutral
Formula: C20H27N3O4
SMILES:   O(C)c1ccc(cc1)CC1(CN2CCCCC2)C(=O)N(C)C(=O)N(C)C1=O
InChI:   InChI=1/C20H27N3O4/c1-21-17(24)20(18(25)22(2)19(21)26,14-23-11-5-4-6-12-23)13-15-7-9-16(27-3)10-8-15/h7-10H,4-6,11-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -2.47864  SlogP: 1.76037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180294  Sterimol/B1: 2.13724  Sterimol/B2: 2.92773  Sterimol/B3: 6.26966
  Sterimol/B4: 7.08519  Sterimol/L: 16.3811 
 
 Surface and Volume Properties
  Accessible surface: 580.915  Positive charged surface: 453.694  Negative charged surface: 127.221  Volume: 358
  Hydrophobic surface: 518.506  Hydrophilic surface: 62.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00561188
CHEMBLOCK-ZINC04602424