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CHEMDIV-ZINC02465911

 MMsINC code: MMs00878250
Type: Neutral
Formula: C23H28N4O2
SMILES:   o1nc(c2CC(CCc12)C(C)(C)C)C(=O)Nc1cn(nc1)Cc1ccccc1C
InChI:   InChI=1/C23H28N4O2/c1-15-7-5-6-8-16(15)13-27-14-18(12-24-27)25-22(28)21-19-11-17(23(2,3)4)9-10-20(19)29-26-21/h5-8,12,14,17H,9-11,13H2,1-4H3,(H,25,28)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=127.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -5.8757  SlogP: 4.89746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517126  Sterimol/B1: 2.30141  Sterimol/B2: 3.09943  Sterimol/B3: 6.00163
  Sterimol/B4: 7.16167  Sterimol/L: 18.6125 
 
 Surface and Volume Properties
  Accessible surface: 672.888  Positive charged surface: 443.577  Negative charged surface: 229.311  Volume: 392.375
  Hydrophobic surface: 529.789  Hydrophilic surface: 143.099
 
 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.