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ENAMINE-ZINC04469662

 MMsINC code: MMs01539853
Type: Neutral
Formula: C23H33N3O3
SMILES:   O=C1N(CC(=O)NC(C)c2ccc(cc2)CC(C)C)C(=O)NC12CCCCCC2
InChI:   InChI=1/C23H33N3O3/c1-16(2)14-18-8-10-19(11-9-18)17(3)24-20(27)15-26-21(28)23(25-22(26)29)12-6-4-5-7-13-23/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,24,27)(H,25,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.535 g/mol  logS: -6.30811  SlogP: 3.80257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524988  Sterimol/B1: 2.79222  Sterimol/B2: 3.37959  Sterimol/B3: 4.45556
  Sterimol/B4: 6.79143  Sterimol/L: 21.0147 
 
 Surface and Volume Properties
  Accessible surface: 696.23  Positive charged surface: 468.423  Negative charged surface: 227.808  Volume: 400.875
  Hydrophobic surface: 530.328  Hydrophilic surface: 165.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.