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PUBCHEM-ZINC05885568

 MMsINC code: MMs03428760
Type: Neutral
Formula: C24H39N3O3
SMILES:   OC(CCc1ccccc1C(=O)NC(C)(C)C)CN1CCCC1C(=O)NC(C)(C)C
InChI:   InChI=1/C24H39N3O3/c1-23(2,3)25-21(29)19-11-8-7-10-17(19)13-14-18(28)16-27-15-9-12-20(27)22(30)26-24(4,5)6/h7-8,10-11,18,20,28H,9,12-16H2,1-6H3,(H,25,29)(H,26,30)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.594 g/mol  logS: -4.15137  SlogP: 2.88747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908174  Sterimol/B1: 1.969  Sterimol/B2: 3.79142  Sterimol/B3: 6.13867
  Sterimol/B4: 8.37485  Sterimol/L: 17.0998 
 
 Surface and Volume Properties
  Accessible surface: 739.277  Positive charged surface: 525.845  Negative charged surface: 213.432  Volume: 441.625
  Hydrophobic surface: 594.417  Hydrophilic surface: 144.86
 
 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


MMs03428761
PUBCHEM-ZINC05885568