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ASINEX-ZINC04860134

 MMsINC code: MMs00387132
Type: Neutral
Formula: C24H30N6
SMILES:   n1nnn(CCc2ccccc2)c1C(N1CC2N(CCC2)CC1)c1ccc(cc1)C
InChI:   InChI=1/C24H30N6/c1-19-9-11-21(12-10-19)23(29-17-16-28-14-5-8-22(28)18-29)24-25-26-27-30(24)15-13-20-6-3-2-4-7-20/h2-4,6-7,9-12,22-23H,5,8,13-18H2,1H3/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.546 g/mol  logS: -3.60304  SlogP: 3.45549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198676  Sterimol/B1: 2.15244  Sterimol/B2: 4.19664  Sterimol/B3: 6.31812
  Sterimol/B4: 12.9448  Sterimol/L: 14.9945 
 
 Surface and Volume Properties
  Accessible surface: 693.444  Positive charged surface: 437.968  Negative charged surface: 222.383  Volume: 410.25
  Hydrophobic surface: 655.582  Hydrophilic surface: 37.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00387133
ASINEX-ZINC04860134


MMs00387134
ASINEX-ZINC04860134