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PUBCHEM-ZINC00732606

 MMsINC code: MMs02734044
Type: Neutral
Formula: C23H28N4O
SMILES:   O=C(Nc1cc(C)c(cc1)C)Nc1n(nc(c1)C(C)(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H28N4O/c1-15-7-11-19(12-8-15)27-21(14-20(26-27)23(4,5)6)25-22(28)24-18-10-9-16(2)17(3)13-18/h7-14H,1-6H3,(H2,24,25,28)

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Potential Energy
Epot(MMFF94)=122.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -6.05768  SlogP: 5.73906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406788  Sterimol/B1: 2.23092  Sterimol/B2: 3.17461  Sterimol/B3: 3.97691
  Sterimol/B4: 12.1797  Sterimol/L: 16.8162 
 
 Surface and Volume Properties
  Accessible surface: 703.362  Positive charged surface: 428.332  Negative charged surface: 275.03  Volume: 389.875
  Hydrophobic surface: 598.431  Hydrophilic surface: 104.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.