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CHEMDIV-ZINC06794947

 MMsINC code: MMs01024959
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NCc2ccc(cc2)C)C(=C1)C
InChI:   InChI=1/C23H24N4O2/c1-4-19(23(29)24-14-17-11-9-15(2)10-12-17)27-20-8-6-5-7-18(20)22-25-21(28)13-16(3)26(22)27/h5-13,19H,4,14H2,1-3H3,(H,24,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -5.52927  SlogP: 3.58402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927851  Sterimol/B1: 2.35938  Sterimol/B2: 5.87546  Sterimol/B3: 5.95012
  Sterimol/B4: 6.73314  Sterimol/L: 17.9389 
 
 Surface and Volume Properties
  Accessible surface: 665.765  Positive charged surface: 379.63  Negative charged surface: 286.135  Volume: 381.125
  Hydrophobic surface: 534.415  Hydrophilic surface: 131.35
 
 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.