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ENAMINE-ZINC03499858

 MMsINC code: MMs01476207
Type: Neutral
Formula: C21H27N3O3
SMILES:   O(C(=O)c1c(n(nc1C)Cc1ccccc1)C)CC(=O)NC1CCCCC1
InChI:   InChI=1/C21H27N3O3/c1-15-20(16(2)24(23-15)13-17-9-5-3-6-10-17)21(26)27-14-19(25)22-18-11-7-4-8-12-18/h3,5-6,9-10,18H,4,7-8,11-14H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=73.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -4.13505  SlogP: 3.42034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380467  Sterimol/B1: 2.20875  Sterimol/B2: 3.30397  Sterimol/B3: 4.57274
  Sterimol/B4: 7.57092  Sterimol/L: 20.9602 
 
 Surface and Volume Properties
  Accessible surface: 688.127  Positive charged surface: 460.116  Negative charged surface: 228.011  Volume: 371.875
  Hydrophobic surface: 584.116  Hydrophilic surface: 104.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.