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CHEMDIV-ZINC04956162

 MMsINC code: MMs00973215
Type: Neutral
Formula: C20H31N3O3
SMILES:   O=C1C(N2CCCC2)\C(=N\CC2CCC(CC2)C(=O)NCCCC)\C1=O
InChI:   InChI=1/C20H31N3O3/c1-2-3-10-21-20(26)15-8-6-14(7-9-15)13-22-16-17(19(25)18(16)24)23-11-4-5-12-23/h14-15,17H,2-13H2,1H3,(H,21,26)/b22-16-/t14-,15+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=91.8981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.486 g/mol  logS: -3.28397  SlogP: 1.7663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149392  Sterimol/B1: 2.06739  Sterimol/B2: 4.39897  Sterimol/B3: 5.29041
  Sterimol/B4: 9.64245  Sterimol/L: 15.8098 
 
 Surface and Volume Properties
  Accessible surface: 648.776  Positive charged surface: 469.587  Negative charged surface: 164.57  Volume: 365.625
  Hydrophobic surface: 493.499  Hydrophilic surface: 155.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.