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CHEMDIV-ZINC04872406

 MMsINC code: MMs00958937
Type: Neutral
Formula: C26H49N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NCCCN1CCCCC1CC)C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C26H49N3O2/c1-7-22-11-8-9-17-29(22)18-10-16-27-25(31)23(19(2)3)28-24(30)20-12-14-21(15-13-20)26(4,5)6/h19-23H,7-18H2,1-6H3,(H,27,31)(H,28,30)/t20-,21-,22-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=87.7393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.697 g/mol  logS: -5.96462  SlogP: 4.7505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300547  Sterimol/B1: 2.09469  Sterimol/B2: 2.44256  Sterimol/B3: 5.16067
  Sterimol/B4: 8.83696  Sterimol/L: 23.5104 
 
 Surface and Volume Properties
  Accessible surface: 798.152  Positive charged surface: 607.653  Negative charged surface: 190.499  Volume: 477
  Hydrophobic surface: 637.946  Hydrophilic surface: 160.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs00958938
CHEMDIV-ZINC04872406