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IBS-ZINC06624388

 MMsINC code: MMs01958449
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(NCC3)c2c(N(CCC(C)C)C1=O)cccc2
InChI:   InChI=1/C24H27N3O2/c1-15(2)11-13-27-21-7-5-4-6-19(21)24(23(27)28)22-17(10-12-25-24)18-14-16(29-3)8-9-20(18)26-22/h4-9,14-15,25-26H,10-13H2,1-3H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.37471  SlogP: 4.26997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166133  Sterimol/B1: 4.1008  Sterimol/B2: 4.51637  Sterimol/B3: 5.30532
  Sterimol/B4: 6.55341  Sterimol/L: 17.8198 
 
 Surface and Volume Properties
  Accessible surface: 655.768  Positive charged surface: 455.927  Negative charged surface: 194.774  Volume: 386.125
  Hydrophobic surface: 554.975  Hydrophilic surface: 100.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01958450
IBS-ZINC06624388