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ENAMINE-ZINC05341987

 MMsINC code: MMs01608000
Type: Neutral
Formula: C19H23N3O6
SMILES:   O1c2c(cc([N+](=O)[O-])cc2CN2C(=O)C3(NC2=O)CCC(CC3)CC)COC1
InChI:   InChI=1/C19H23N3O6/c1-2-12-3-5-19(6-4-12)17(23)21(18(24)20-19)9-13-7-15(22(25)26)8-14-10-27-11-28-16(13)14/h7-8,12H,2-6,9-11H2,1H3,(H,20,24)/t12-,19+

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Potential Energy
Epot(MMFF94)=58.3195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.408 g/mol  logS: -5.11512  SlogP: 3.3849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144581  Sterimol/B1: 2.21221  Sterimol/B2: 5.5435  Sterimol/B3: 5.9371
  Sterimol/B4: 6.26416  Sterimol/L: 15.6382 
 
 Surface and Volume Properties
  Accessible surface: 604.205  Positive charged surface: 393.097  Negative charged surface: 211.108  Volume: 343.875
  Hydrophobic surface: 380.234  Hydrophilic surface: 223.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.