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PUBCHEM-ZINC06382465

 MMsINC code: MMs03697553
Type: Neutral
Formula: C15H27N6O+
SMILES:   OC(CN(CC)CC)Cn1c2ncnc([N+](C)(C)C)c2nc1
InChI:   InChI=1/C15H27N6O/c1-6-19(7-2)8-12(22)9-20-11-18-13-14(20)16-10-17-15(13)21(3,4)5/h10-12,22H,6-9H2,1-5H3/q+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.422 g/mol  logS: -1.82401  SlogP: 0.9921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810753  Sterimol/B1: 2.34502  Sterimol/B2: 2.56829  Sterimol/B3: 5.57343
  Sterimol/B4: 6.80996  Sterimol/L: 16.0374 
 
 Surface and Volume Properties
  Accessible surface: 579.58  Positive charged surface: 511.922  Negative charged surface: 67.6584  Volume: 316.5
  Hydrophobic surface: 411.015  Hydrophilic surface: 168.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs03697554
PUBCHEM-ZINC06382465