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ENAMINE-ZINC03287377

MMsINC code: MMs01351228

Type: Neutral
Formula: C23H33N3O5
SMILES:   O=C1N(CC(=O)c2[nH]c(C)c(C(OCC)=O)c2C)C(=O)NC12CCC(CC2)C(C)(C
)C
InChI:   InChI=1/C23H33N3O5/c1-7-31-19(28)17-13(2)18(24-14(17)3)16(27)12-26-20(29)23(25-21(26)30)10-8-15(9-11-23)22(4,5)6/h15,24H,7-12H2,1-6H3,(H,25,30)/t15-,23-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.2724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.533 g/mol  logS: -5.4447  SlogP: 3.51784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775723  Sterimol/B1: 2.11278  Sterimol/B2: 4.18758  Sterimol/B3: 4.64805
  Sterimol/B4: 9.02631  Sterimol/L: 19.4396 
 
 Surface and Volume Properties
  Accessible surface: 726.659  Positive charged surface: 482.856  Negative charged surface: 243.803  Volume: 417.5
  Hydrophobic surface: 495.969  Hydrophilic surface: 230.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.