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ENAMINE-ZINC05798097

 MMsINC code: MMs01640384
Type: Neutral
Formula: C22H29N3O5
SMILES:   O=C1N(CC(=O)N2CCC(CC2)C(OC)=O)C(=O)NC1(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H29N3O5/c1-14(2)15-5-7-17(8-6-15)22(3)20(28)25(21(29)23-22)13-18(26)24-11-9-16(10-12-24)19(27)30-4/h5-8,14,16H,9-13H2,1-4H3,(H,23,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.49 g/mol  logS: -4.41757  SlogP: 2.3001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518883  Sterimol/B1: 3.04057  Sterimol/B2: 3.41516  Sterimol/B3: 5.00527
  Sterimol/B4: 6.66951  Sterimol/L: 20.3369 
 
 Surface and Volume Properties
  Accessible surface: 709.547  Positive charged surface: 497.173  Negative charged surface: 212.374  Volume: 399.875
  Hydrophobic surface: 510.383  Hydrophilic surface: 199.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.