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MAYBRIDGE-ZINC04389404

 MMsINC code: MMs02173600
Type: Neutral
Formula: C23H30N4O4
SMILES:   O1CCN(CC1)c1ncc(cc1)C(=O)NCc1c(C(OCC)=O)c(n(c1C)C1CC1)C
InChI:   InChI=1/C23H30N4O4/c1-4-31-23(29)21-16(3)27(18-6-7-18)15(2)19(21)14-25-22(28)17-5-8-20(24-13-17)26-9-11-30-12-10-26/h5,8,13,18H,4,6-7,9-12,14H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -2.79625  SlogP: 3.14004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961525  Sterimol/B1: 2.49685  Sterimol/B2: 4.21929  Sterimol/B3: 4.82702
  Sterimol/B4: 11.054  Sterimol/L: 18.3937 
 
 Surface and Volume Properties
  Accessible surface: 758.662  Positive charged surface: 552.506  Negative charged surface: 206.157  Volume: 420.375
  Hydrophobic surface: 592.063  Hydrophilic surface: 166.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.