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NIH-ZINC06577014

 MMsINC code: MMs02541272
Type: Neutral
Formula: C26H33N3O3
SMILES:   O=C1C(N2CCCCC2)\C(=N\CC2CCC(CC2)C(=O)N2CCc3c(C2)cccc3)\C1=O
InChI:   InChI=1/C26H33N3O3/c30-24-22(23(25(24)31)28-13-4-1-5-14-28)27-16-18-8-10-20(11-9-18)26(32)29-15-12-19-6-2-3-7-21(19)17-29/h2-3,6-7,18,20,23H,1,4-5,8-17H2/b27-22-/t18-,20-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=140.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.568 g/mol  logS: -4.28732  SlogP: 3.09137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957977  Sterimol/B1: 2.40233  Sterimol/B2: 2.89674  Sterimol/B3: 5.63709
  Sterimol/B4: 9.59073  Sterimol/L: 16.6735 
 
 Surface and Volume Properties
  Accessible surface: 719.136  Positive charged surface: 477.571  Negative charged surface: 225.488  Volume: 429.125
  Hydrophobic surface: 594.689  Hydrophilic surface: 124.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.