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AURORAFEINCHEMIE-ZINC04083684

 MMsINC code: MMs00467546
Type: Neutral
Formula: C24H38N4O3
SMILES:   O=C(NC(C(=O)Nc1ccc(cc1)C(C)C)C)C1CCN(CC1)C(=O)C(N)CC(C)C
InChI:   InChI=1/C24H38N4O3/c1-15(2)14-21(25)24(31)28-12-10-19(11-13-28)23(30)26-17(5)22(29)27-20-8-6-18(7-9-20)16(3)4/h6-9,15-17,19,21H,10-14,25H2,1-5H3,(H,26,30)(H,27,29)/t17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.593 g/mol  logS: -5.21733  SlogP: 2.8652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037358  Sterimol/B1: 2.39542  Sterimol/B2: 2.53861  Sterimol/B3: 5.387
  Sterimol/B4: 10.2391  Sterimol/L: 20.2015 
 
 Surface and Volume Properties
  Accessible surface: 774.932  Positive charged surface: 539.505  Negative charged surface: 235.427  Volume: 444.75
  Hydrophobic surface: 534.059  Hydrophilic surface: 240.873
 
 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


MMs00467547
AURORAFEINCHEMIE-ZINC04083684