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ENAMINE-ZINC04525103

 MMsINC code: MMs01546110
Type: Neutral
Formula: C23H30N2O5
SMILES:   O=C1N(CCC(C)C)C(=O)c2c1cc(cc2)C(OCC(=O)NC1CCC(CC1)C)=O
InChI:   InChI=1/C23H30N2O5/c1-14(2)10-11-25-21(27)18-9-6-16(12-19(18)22(25)28)23(29)30-13-20(26)24-17-7-4-15(3)5-8-17/h6,9,12,14-15,17H,4-5,7-8,10-11,13H2,1-3H3,(H,24,26)/t15-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.502 g/mol  logS: -6.03481  SlogP: 3.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245524  Sterimol/B1: 2.23054  Sterimol/B2: 2.93081  Sterimol/B3: 4.91444
  Sterimol/B4: 6.15122  Sterimol/L: 23.6957 
 
 Surface and Volume Properties
  Accessible surface: 738.843  Positive charged surface: 497.031  Negative charged surface: 241.812  Volume: 405.375
  Hydrophobic surface: 524.912  Hydrophilic surface: 213.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.