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ASINEX-ZINC04611292

 MMsINC code: MMs00355973
Type: Neutral
Formula: C23H30N6
SMILES:   [nH]1c2c(c3nnc(nc13)N\N=C/C1CCC(CC1C)CCC=C(C)C)cccc2
InChI:   InChI=1/C23H30N6/c1-15(2)7-6-8-17-11-12-18(16(3)13-17)14-24-28-23-26-22-21(27-29-23)19-9-4-5-10-20(19)25-22/h4-5,7,9-10,14,16-18H,6,8,11-13H2,1-3H3,(H2,25,26,28,29)/b24-14-/t16-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.535 g/mol  logS: -8.34513  SlogP: 5.7026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370699  Sterimol/B1: 2.17209  Sterimol/B2: 3.42048  Sterimol/B3: 4.03944
  Sterimol/B4: 9.16098  Sterimol/L: 22.0376 
 
 Surface and Volume Properties
  Accessible surface: 718.658  Positive charged surface: 472.588  Negative charged surface: 240.958  Volume: 399.75
  Hydrophobic surface: 548.779  Hydrophilic surface: 169.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.