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CHEMDIV-ZINC06795134

 MMsINC code: MMs01025016
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NC(C)c2ccccc2)C(=C1)C
InChI:   InChI=1/C23H24N4O2/c1-4-19(23(29)24-16(3)17-10-6-5-7-11-17)27-20-13-9-8-12-18(20)22-25-21(28)14-15(2)26(22)27/h5-14,16,19H,4H2,1-3H3,(H,24,29)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -5.38256  SlogP: 3.6657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135167  Sterimol/B1: 2.55309  Sterimol/B2: 4.23142  Sterimol/B3: 7.25901
  Sterimol/B4: 7.61323  Sterimol/L: 17.3707 
 
 Surface and Volume Properties
  Accessible surface: 644.789  Positive charged surface: 362.418  Negative charged surface: 282.372  Volume: 381.25
  Hydrophobic surface: 512.908  Hydrophilic surface: 131.881
 
 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.