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IBS-ZINC05350565

 MMsINC code: MMs01943661
Type: Neutral
Formula: C18H27N6+
SMILES:   [NH+](CCNC=1n2nc3nc(cc(c3c2N=C(C=1)CCC)C)C)(C)C
InChI:   InChI=1/C18H26N6/c1-6-7-14-11-15(19-8-9-23(4)5)24-18(21-14)16-12(2)10-13(3)20-17(16)22-24/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)=88.6748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.456 g/mol  logS: -4.2357  SlogP: 1.46684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316055  Sterimol/B1: 1.97818  Sterimol/B2: 2.77255  Sterimol/B3: 3.30974
  Sterimol/B4: 12.5876  Sterimol/L: 16.4628 
 
 Surface and Volume Properties
  Accessible surface: 644.725  Positive charged surface: 491.481  Negative charged surface: 147.516  Volume: 345.125
  Hydrophobic surface: 500.413  Hydrophilic surface: 144.312
 
 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


MMs01943662
IBS-ZINC05350565