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IBS-ZINC05208444

 MMsINC code: MMs01930945
Type: Neutral
Formula: C20H26N7+
SMILES:   [nH+]1ccn(c1)CCCNC=1n2nc3nc(cc(c3c2N=C(C=1)CCC)C)C
InChI:   InChI=1/C20H25N7/c1-4-6-16-12-17(22-7-5-9-26-10-8-21-13-26)27-20(24-16)18-14(2)11-15(3)23-19(18)25-27/h8,10-13,22H,4-7,9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.477 g/mol  logS: -4.83215  SlogP: 3.29464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308988  Sterimol/B1: 2.07438  Sterimol/B2: 2.89654  Sterimol/B3: 3.8745
  Sterimol/B4: 13.0244  Sterimol/L: 18.1142 
 
 Surface and Volume Properties
  Accessible surface: 695.965  Positive charged surface: 536.401  Negative charged surface: 154.52  Volume: 373
  Hydrophobic surface: 499.863  Hydrophilic surface: 196.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01930946
IBS-ZINC05208444