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ENAMINE-ZINC06605076

 MMsINC code: MMs01684635
Type: Neutral
Formula: C23H27N3O5
SMILES:   O(CC(O)CN(CC=1NC(=O)c2c(N=1)cccc2)CC)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C23H27N3O5/c1-4-26(13-22-24-19-8-6-5-7-18(19)23(29)25-22)12-17(28)14-31-20-10-9-16(15(2)27)11-21(20)30-3/h5-11,17,28H,4,12-14H2,1-3H3,(H,24,25,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.485 g/mol  logS: -4.42138  SlogP: 2.433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502927  Sterimol/B1: 2.38664  Sterimol/B2: 2.87508  Sterimol/B3: 5.48099
  Sterimol/B4: 9.13787  Sterimol/L: 21.7919 
 
 Surface and Volume Properties
  Accessible surface: 732.847  Positive charged surface: 485.792  Negative charged surface: 247.055  Volume: 407
  Hydrophobic surface: 541.708  Hydrophilic surface: 191.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs01684636
ENAMINE-ZINC06605076