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AURORAFEINCHEMIE-ZINC04082640

 MMsINC code: MMs00467359
Type: Neutral
Formula: C24H36N4O3
SMILES:   O=C(N1CCC(CC1)C(=O)NC(C(C)C)C(=O)NCc1ccc(cc1)C)C1NCCC1
InChI:   InChI=1/C24H36N4O3/c1-16(2)21(23(30)26-15-18-8-6-17(3)7-9-18)27-22(29)19-10-13-28(14-11-19)24(31)20-5-4-12-25-20/h6-9,16,19-21,25H,4-5,10-15H2,1-3H3,(H,26,30)(H,27,29)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.577 g/mol  logS: -3.60301  SlogP: 2.00902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452786  Sterimol/B1: 3.91541  Sterimol/B2: 4.12156  Sterimol/B3: 4.42308
  Sterimol/B4: 5.36127  Sterimol/L: 23.3597 
 
 Surface and Volume Properties
  Accessible surface: 765.519  Positive charged surface: 539.682  Negative charged surface: 225.837  Volume: 434.5
  Hydrophobic surface: 602.669  Hydrophilic surface: 162.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00467360
AURORAFEINCHEMIE-ZINC04082640