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CHEMBLOCK-ZINC00987025

MMsINC code: MMs00510090

Type: Neutral
Formula: C24H28N2O2
SMILES:   O(C)c1ccc(cc1)C1N(c2c(NC3=C1C(=O)CC(C3)(C)C)cccc2)CC
InChI:   InChI=1/C24H28N2O2/c1-5-26-20-9-7-6-8-18(20)25-19-14-24(2,3)15-21(27)22(19)23(26)16-10-12-17(28-4)13-11-16/h6-13,23,25H,5,14-15H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=187.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -5.46028  SlogP: 5.427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.283935  Sterimol/B1: 2.04114  Sterimol/B2: 3.70445  Sterimol/B3: 6.39268
  Sterimol/B4: 8.02841  Sterimol/L: 15.2284 
 
 Surface and Volume Properties
  Accessible surface: 609.796  Positive charged surface: 434.651  Negative charged surface: 175.145  Volume: 378.625
  Hydrophobic surface: 509.361  Hydrophilic surface: 100.435
 
 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.