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ASINEX-ZINC03846787

 MMsINC code: MMs00290507
Type: Neutral
Formula: C28H42N2O2
SMILES:   Oc1c(cc(cc1N=Nc1cc(cc(C(C)(C)C)c1O)C(C)(C)C)C(C)(C)C)C(C)(C)
C
InChI:   InChI=1/C28H42N2O2/c1-25(2,3)17-13-19(27(7,8)9)23(31)21(15-17)29-30-22-16-18(26(4,5)6)14-20(24(22)32)28(10,11)12/h13-16,31-32H,1-12H3/b30-29+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.656 g/mol  logS: -10.0052  SlogP: 8.7032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542391  Sterimol/B1: 2.43421  Sterimol/B2: 3.21136  Sterimol/B3: 4.89274
  Sterimol/B4: 9.27391  Sterimol/L: 17.335 
 
 Surface and Volume Properties
  Accessible surface: 767.856  Positive charged surface: 521.293  Negative charged surface: 246.563  Volume: 473.125
  Hydrophobic surface: 524.749  Hydrophilic surface: 243.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.