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CHEMDIV-ZINC04909577

 MMsINC code: MMs00964032
Type: Neutral
Formula: C23H24N6
SMILES:   n12N=C(N3CC(N(CC3)c3cc(ccc3)C)C)C=Cc1nnc2-c1ccccc1
InChI:   InChI=1/C23H24N6/c1-17-7-6-10-20(15-17)28-14-13-27(16-18(28)2)22-12-11-21-24-25-23(29(21)26-22)19-8-4-3-5-9-19/h3-12,15,18H,13-14,16H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.487 g/mol  logS: -5.96808  SlogP: 3.65262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583611  Sterimol/B1: 2.76389  Sterimol/B2: 4.71426  Sterimol/B3: 5.53849
  Sterimol/B4: 7.37414  Sterimol/L: 18.2006 
 
 Surface and Volume Properties
  Accessible surface: 664.807  Positive charged surface: 406.126  Negative charged surface: 258.681  Volume: 380.625
  Hydrophobic surface: 571.881  Hydrophilic surface: 92.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.