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IFLAB-ZINC04314926

 MMsINC code: MMs02039080
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(CC)c1cc(ccc1OCC)C(=O)N1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H27N3O3/c1-3-28-20-10-9-17(15-21(20)29-4-2)23(27)26-13-11-16(12-14-26)22-24-18-7-5-6-8-19(18)25-22/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.68803  SlogP: 4.3801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145278  Sterimol/B1: 2.25947  Sterimol/B2: 2.63741  Sterimol/B3: 8.02158
  Sterimol/B4: 8.1572  Sterimol/L: 19.5878 
 
 Surface and Volume Properties
  Accessible surface: 719.327  Positive charged surface: 494.89  Negative charged surface: 224.436  Volume: 387.125
  Hydrophobic surface: 588.425  Hydrophilic surface: 130.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.