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CHEMBLOCK-ZINC04629399

 MMsINC code: MMs00566958
Type: Neutral
Formula: C25H30N2O2
SMILES:   O(C(CC)C)c1ccc(cc1)C1Nc2c(NC3=C1C(=O)CC(C3)(C)C)cccc2
InChI:   InChI=1/C25H30N2O2/c1-5-16(2)29-18-12-10-17(11-13-18)24-23-21(14-25(3,4)15-22(23)28)26-19-8-6-7-9-20(19)27-24/h6-13,16,24,26-27H,5,14-15H2,1-4H3/t16-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.85831  SlogP: 6.1813  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169367  Sterimol/B1: 2.89843  Sterimol/B2: 3.45827  Sterimol/B3: 6.03827
  Sterimol/B4: 8.85872  Sterimol/L: 14.7594 
 
 Surface and Volume Properties
  Accessible surface: 649.328  Positive charged surface: 459.015  Negative charged surface: 190.313  Volume: 396.5
  Hydrophobic surface: 507.59  Hydrophilic surface: 141.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.