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ASINEX-ZINC04230660

 MMsINC code: MMs00319922
Type: Neutral
Formula: C21H34N6+2
SMILES:   [NH+]12C(CCC1)C[NH+](CC2)C(c1ccc(cc1)C)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C21H32N6/c1-5-21(3,4)27-20(22-23-24-27)19(17-10-8-16(2)9-11-17)26-14-13-25-12-6-7-18(25)15-26/h8-11,18-19H,5-7,12-15H2,1-4H3/p+2/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.545 g/mol  logS: -2.90829  SlogP: 0.56882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127512  Sterimol/B1: 2.13258  Sterimol/B2: 3.69906  Sterimol/B3: 4.88274
  Sterimol/B4: 10.9805  Sterimol/L: 15.0114 
 
 Surface and Volume Properties
  Accessible surface: 644.32  Positive charged surface: 465.755  Negative charged surface: 147.215  Volume: 397
  Hydrophobic surface: 544.463  Hydrophilic surface: 99.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs00319924
ASINEX-ZINC04230660


MMs00319923
ASINEX-ZINC04230660