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ANALYTICONDISCOVERY-ZINC08300512

 MMsINC code: MMs00041783
Type: Neutral
Formula: C19H32N2O3
SMILES:   OC(=O)CC1(CCCC1)CC(=O)NCC1N2CC(C(C1)CC2)CC
InChI:   InChI=1/C19H32N2O3/c1-2-14-13-21-8-5-15(14)9-16(21)12-20-17(22)10-19(11-18(23)24)6-3-4-7-19/h14-16H,2-13H2,1H3,(H,20,22)(H,23,24)/t14-,15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.476 g/mol  logS: -3.2776  SlogP: 2.6482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115238  Sterimol/B1: 2.06359  Sterimol/B2: 2.5685  Sterimol/B3: 5.19757
  Sterimol/B4: 8.13731  Sterimol/L: 14.4195 
 
 Surface and Volume Properties
  Accessible surface: 599.476  Positive charged surface: 466.398  Negative charged surface: 133.078  Volume: 340
  Hydrophobic surface: 468.824  Hydrophilic surface: 130.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.