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ENAMINE-ZINC03550739

 MMsINC code: MMs01503378
Type: Neutral
Formula: C21H27N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)C(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C21H27N3O3/c1-14-19(15(2)24(23-14)18-12-8-5-9-13-18)21(26)27-16(3)20(25)22-17-10-6-4-7-11-17/h5,8-9,12-13,16-17H,4,6-7,10-11H2,1-3H3,(H,22,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=83.3792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -4.51822  SlogP: 3.48334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618346  Sterimol/B1: 2.12712  Sterimol/B2: 3.48388  Sterimol/B3: 4.45242
  Sterimol/B4: 8.17043  Sterimol/L: 19.2461 
 
 Surface and Volume Properties
  Accessible surface: 674.403  Positive charged surface: 424.997  Negative charged surface: 249.406  Volume: 370.875
  Hydrophobic surface: 574.125  Hydrophilic surface: 100.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.