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PUBCHEM-ZINC05642449

 MMsINC code: MMs03332714
Type: Neutral
Formula: C18H28N6
SMILES:   n1nnn(C(CC)(C)C)c1C(N1CC(CCC1)C)c1cccnc1
InChI:   InChI=1/C18H28N6/c1-5-18(3,4)24-17(20-21-22-24)16(15-9-6-10-19-12-15)23-11-7-8-14(2)13-23/h6,9-10,12,14,16H,5,7-8,11,13H2,1-4H3/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.464 g/mol  logS: -1.58182  SlogP: 3.4415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181395  Sterimol/B1: 2.80088  Sterimol/B2: 4.0223  Sterimol/B3: 6.13326
  Sterimol/B4: 8.15476  Sterimol/L: 14.624 
 
 Surface and Volume Properties
  Accessible surface: 561.06  Positive charged surface: 379.045  Negative charged surface: 149.07  Volume: 336.75
  Hydrophobic surface: 457.482  Hydrophilic surface: 103.578
 
 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


MMs03332715
PUBCHEM-ZINC05642449