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NCID-ZINC05950459

 MMsINC code: MMs02512740
Type: Neutral
Formula: C24H37N3O3
SMILES:   O(C(C)(C)C)C(=O)NC(C(=O)N(C)C1CCCCC1N1CCCC1)c1ccccc1
InChI:   InChI=1/C24H37N3O3/c1-24(2,3)30-23(29)25-21(18-12-6-5-7-13-18)22(28)26(4)19-14-8-9-15-20(19)27-16-10-11-17-27/h5-7,12-13,19-21H,8-11,14-17H2,1-4H3,(H,25,29)/t19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.578 g/mol  logS: -4.06223  SlogP: 4.2133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113067  Sterimol/B1: 4.07426  Sterimol/B2: 4.25096  Sterimol/B3: 4.71193
  Sterimol/B4: 8.61145  Sterimol/L: 16.757 
 
 Surface and Volume Properties
  Accessible surface: 696.348  Positive charged surface: 513.55  Negative charged surface: 182.799  Volume: 429.25
  Hydrophobic surface: 593.446  Hydrophilic surface: 102.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02512741
NCID-ZINC05950459