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CHEMDIV-ZINC04956129

 MMsINC code: MMs00973205
Type: Neutral
Formula: C21H33N3O3
SMILES:   O=C1C(N2CCCC2)\C(=N\CC2CCC(CC2)C(=O)NCCC(C)C)\C1=O
InChI:   InChI=1/C21H33N3O3/c1-14(2)9-10-22-21(27)16-7-5-15(6-8-16)13-23-17-18(20(26)19(17)25)24-11-3-4-12-24/h14-16,18H,3-13H2,1-2H3,(H,22,27)/b23-17-/t15-,16+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=99.7888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.513 g/mol  logS: -3.79919  SlogP: 2.0123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153503  Sterimol/B1: 2.74998  Sterimol/B2: 3.8012  Sterimol/B3: 5.75227
  Sterimol/B4: 8.61086  Sterimol/L: 16.1336 
 
 Surface and Volume Properties
  Accessible surface: 670.96  Positive charged surface: 476.961  Negative charged surface: 179.55  Volume: 386.375
  Hydrophobic surface: 502.665  Hydrophilic surface: 168.295
 
 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.