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ENAMINE-ZINC03474694

 MMsINC code: MMs01462983
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(C(=O)c1c2c(nc(CC)c1C)cccc2)C(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C22H28N2O3/c1-4-18-14(2)20(17-12-8-9-13-19(17)24-18)22(26)27-15(3)21(25)23-16-10-6-5-7-11-16/h8-9,12-13,15-16H,4-7,10-11H2,1-3H3,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -5.0017  SlogP: 4.09979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744001  Sterimol/B1: 2.21256  Sterimol/B2: 2.28938  Sterimol/B3: 6.11993
  Sterimol/B4: 8.75141  Sterimol/L: 17.8528 
 
 Surface and Volume Properties
  Accessible surface: 661.811  Positive charged surface: 435.979  Negative charged surface: 220.654  Volume: 370.5
  Hydrophobic surface: 547.78  Hydrophilic surface: 114.031
 
 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.