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CHEMDIV-ZINC06795358

 MMsINC code: MMs01025066
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)Nc2cc(cc(c2)C)C)C(=C1)C
InChI:   InChI=1/C23H24N4O2/c1-5-19(23(29)24-17-11-14(2)10-15(3)12-17)27-20-9-7-6-8-18(20)22-25-21(28)13-16(4)26(22)27/h6-13,19H,5H2,1-4H3,(H,24,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -6.05915  SlogP: 3.94834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249596  Sterimol/B1: 2.39859  Sterimol/B2: 5.68804  Sterimol/B3: 6.02474
  Sterimol/B4: 8.30958  Sterimol/L: 16.4785 
 
 Surface and Volume Properties
  Accessible surface: 656.103  Positive charged surface: 376.069  Negative charged surface: 280.034  Volume: 381.5
  Hydrophobic surface: 534.416  Hydrophilic surface: 121.687
 
 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.