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AURORAFEINCHEMIE-ZINC04082293

 MMsINC code: MMs00467262
Type: Neutral
Formula: C23H36N4O4
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)CC(C)C)C
InChI:   InChI=1/C23H36N4O4/c1-15(2)13-20(24)23(30)27-11-9-18(10-12-27)22(29)26-16(3)21(28)25-14-17-5-7-19(31-4)8-6-17/h5-8,15-16,18,20H,9-14,24H2,1-4H3,(H,25,28)(H,26,29)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.565 g/mol  logS: -3.70739  SlogP: 1.6945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422167  Sterimol/B1: 2.43768  Sterimol/B2: 3.12926  Sterimol/B3: 4.55728
  Sterimol/B4: 9.18726  Sterimol/L: 22.454 
 
 Surface and Volume Properties
  Accessible surface: 772.003  Positive charged surface: 556.272  Negative charged surface: 215.731  Volume: 435.125
  Hydrophobic surface: 549.272  Hydrophilic surface: 222.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00467263
AURORAFEINCHEMIE-ZINC04082293