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IFLAB-ZINC02710300

 MMsINC code: MMs01998115
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(CC(O)CN(CC(O)Cn1c2c(cccc2)cc1)CCO)c1ccc(cc1)C
InChI:   InChI=1/C23H30N2O4/c1-18-6-8-22(9-7-18)29-17-21(28)15-24(12-13-26)14-20(27)16-25-11-10-19-4-2-3-5-23(19)25/h2-11,20-21,26-28H,12-17H2,1H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -3.1777  SlogP: 2.31122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754946  Sterimol/B1: 3.87837  Sterimol/B2: 4.20811  Sterimol/B3: 4.329
  Sterimol/B4: 8.6338  Sterimol/L: 20.3359 
 
 Surface and Volume Properties
  Accessible surface: 725.525  Positive charged surface: 481.828  Negative charged surface: 237.76  Volume: 405.375
  Hydrophobic surface: 599.437  Hydrophilic surface: 126.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01998116
IFLAB-ZINC02710300