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CHEMDIV-ZINC04778566

 MMsINC code: MMs00953212
Type: Neutral
Formula: C26H41N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)NC1CCN(CC1)Cc1ccccc1)C1CCC(CC1)C
InChI:   InChI=1/C26H41N3O2/c1-19(2)17-24(28-25(30)22-11-9-20(3)10-12-22)26(31)27-23-13-15-29(16-14-23)18-21-7-5-4-6-8-21/h4-8,19-20,22-24H,9-18H2,1-3H3,(H,27,31)(H,28,30)/t20-,22+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.633 g/mol  logS: -6.08301  SlogP: 4.3908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778843  Sterimol/B1: 2.56057  Sterimol/B2: 3.13032  Sterimol/B3: 5.99392
  Sterimol/B4: 9.20075  Sterimol/L: 20.0354 
 
 Surface and Volume Properties
  Accessible surface: 766.474  Positive charged surface: 572.834  Negative charged surface: 193.64  Volume: 452.125
  Hydrophobic surface: 664.79  Hydrophilic surface: 101.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00953213
CHEMDIV-ZINC04778566