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IBS-ZINC06759139

 MMsINC code: MMs01969290
Type: Neutral
Formula: C18H27N6+
SMILES:   [NH+](CCNC=1n2nc3nc(cc(c3c2N=C(C=1)C)C)C)(CC)CC
InChI:   InChI=1/C18H26N6/c1-6-23(7-2)9-8-19-15-11-14(5)21-18-16-12(3)10-13(4)20-17(16)22-24(15)18/h10-11,19H,6-9H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.456 g/mol  logS: -4.17313  SlogP: 1.46684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380375  Sterimol/B1: 2.06311  Sterimol/B2: 5.52333  Sterimol/B3: 6.01298
  Sterimol/B4: 6.29119  Sterimol/L: 17.3696 
 
 Surface and Volume Properties
  Accessible surface: 633.735  Positive charged surface: 450.845  Negative charged surface: 177.465  Volume: 346.375
  Hydrophobic surface: 506.275  Hydrophilic surface: 127.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01969291
IBS-ZINC06759139