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ASINEX-ZINC04611290

 MMsINC code: MMs00355971
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)=115.163 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: 0.0321554  Sterimol/B1: 2.19523  Sterimol/B2: 2.2319  Sterimol/B3: 5.2071
  Sterimol/B4: 6.69781  Sterimol/L: 24.1554 
 
 Surface and Volume Properties
  Accessible surface: 722.166  Positive charged surface: 469.586  Negative charged surface: 246.853  Volume: 396.75
  Hydrophobic surface: 562.44  Hydrophilic surface: 159.726
 
 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.