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CHEMDIV-ZINC06795252

 MMsINC code: MMs01025046
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NCCc2ccccc2)C(=C1)C
InChI:   InChI=1/C23H24N4O2/c1-3-19(23(29)24-14-13-17-9-5-4-6-10-17)27-20-12-8-7-11-18(20)22-25-21(28)15-16(2)26(22)27/h4-12,15,19H,3,13-14H2,1-2H3,(H,24,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -5.11682  SlogP: 3.05167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132707  Sterimol/B1: 2.41669  Sterimol/B2: 5.54556  Sterimol/B3: 6.12228
  Sterimol/B4: 7.2523  Sterimol/L: 17.6635 
 
 Surface and Volume Properties
  Accessible surface: 665.571  Positive charged surface: 376.975  Negative charged surface: 288.595  Volume: 382.375
  Hydrophobic surface: 537.408  Hydrophilic surface: 128.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.