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ASINEX-ZINC04713011

 MMsINC code: MMs00362460
Type: Neutral
Formula: C24H30N6
SMILES:   [nH]1c2c(cc(cc2)C)c2nnc(nc12)N\N=C\C1CC2C(CC1C)=CCCC2(C)C
InChI:   InChI=1/C24H30N6/c1-14-7-8-20-18(10-14)21-22(26-20)27-23(30-28-21)29-25-13-17-12-19-16(11-15(17)2)6-5-9-24(19,3)4/h6-8,10,13,15,17,19H,5,9,11-12H2,1-4H3,(H2,26,27,29,30)/b25-13+/t15-,17+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.546 g/mol  logS: -8.09011  SlogP: 5.62092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547747  Sterimol/B1: 2.59948  Sterimol/B2: 4.25063  Sterimol/B3: 5.34464
  Sterimol/B4: 5.51919  Sterimol/L: 21.0316 
 
 Surface and Volume Properties
  Accessible surface: 702.845  Positive charged surface: 460.642  Negative charged surface: 236.575  Volume: 403.125
  Hydrophobic surface: 503.7  Hydrophilic surface: 199.145
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.