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IFLAB-ZINC05256243

 MMsINC code: MMs02085917
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(CC)c1ccc(cc1)C1N(CCn2c1ccc2)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C24H27N3O2/c1-4-29-21-11-8-19(9-12-21)23-22-6-5-13-26(22)14-15-27(23)24(28)25-20-10-7-17(2)18(3)16-20/h5-13,16,23H,4,14-15H2,1-3H3,(H,25,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -4.82242  SlogP: 5.50264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968585  Sterimol/B1: 2.47216  Sterimol/B2: 3.41116  Sterimol/B3: 5.02532
  Sterimol/B4: 12.0204  Sterimol/L: 17.2934 
 
 Surface and Volume Properties
  Accessible surface: 691.44  Positive charged surface: 441.249  Negative charged surface: 250.191  Volume: 393.375
  Hydrophobic surface: 608.138  Hydrophilic surface: 83.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.