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CHEMDIV-ZINC02917204

 MMsINC code: MMs00890723
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N2C(=Nc3n(C)c(cc13)C(=O)N(Cc1ccccc1)C(C)C)C(=CC=C2)C
InChI:   InChI=1/C23H24N4O2/c1-15(2)27(14-17-10-6-5-7-11-17)23(29)19-13-18-21(25(19)4)24-20-16(3)9-8-12-26(20)22(18)28/h5-13,15H,14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.29351  SlogP: 4.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837573  Sterimol/B1: 2.80427  Sterimol/B2: 3.83482  Sterimol/B3: 4.50569
  Sterimol/B4: 7.15958  Sterimol/L: 16.889 
 
 Surface and Volume Properties
  Accessible surface: 636.173  Positive charged surface: 385.283  Negative charged surface: 250.89  Volume: 376.25
  Hydrophobic surface: 523.9  Hydrophilic surface: 112.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.