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ANALYTICONDISCOVERY-ZINC05440888

 MMsINC code: MMs00038412
Type: Neutral
Formula: C21H28N2O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C3CCCCC3)C2)=C(C=C1)\C=C\C
InChI:   InChI=1/C21H28N2O2/c1-2-6-16-9-10-19(24)23-13-15-11-18(20(16)23)14-22(12-15)21(25)17-7-4-3-5-8-17/h2,6,9-10,15,17-18H,3-5,7-8,11-14H2,1H3/b6-2+/t15-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=81.4856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -4.28618  SlogP: 3.2736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198287  Sterimol/B1: 2.47692  Sterimol/B2: 2.99913  Sterimol/B3: 6.52551
  Sterimol/B4: 6.65248  Sterimol/L: 15.4256 
 
 Surface and Volume Properties
  Accessible surface: 563.015  Positive charged surface: 396.849  Negative charged surface: 163.391  Volume: 344.375
  Hydrophobic surface: 499.758  Hydrophilic surface: 63.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.