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CHEMBLOCK-ZINC04708154

 MMsINC code: MMs00571345
Type: Neutral
Formula: C23H24N2O3
SMILES:   O(C)c1ccc(cc1)C1N(c2c(NC3=C1C(=O)CC(C3)C)cccc2)C(=O)C
InChI:   InChI=1/C23H24N2O3/c1-14-12-19-22(21(27)13-14)23(16-8-10-17(28-3)11-9-16)25(15(2)26)20-7-5-4-6-18(20)24-19/h4-11,14,23-24H,12-13H2,1-3H3/t14-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -4.7939  SlogP: 4.5635  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.333012  Sterimol/B1: 3.99256  Sterimol/B2: 4.22722  Sterimol/B3: 5.87887
  Sterimol/B4: 7.40131  Sterimol/L: 14.1988 
 
 Surface and Volume Properties
  Accessible surface: 607.826  Positive charged surface: 414.145  Negative charged surface: 193.682  Volume: 363.25
  Hydrophobic surface: 500.704  Hydrophilic surface: 107.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.