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CHEMDIV-ZINC06821556

 MMsINC code: MMs01044085
Type: Neutral
Formula: C20H27N6+
SMILES:   [NH+]1(CCN(CC1)C=1n2nc(nc2N=C(C=1)C)CCC)Cc1ccccc1
InChI:   InChI=1/C20H26N6/c1-3-7-18-22-20-21-16(2)14-19(26(20)23-18)25-12-10-24(11-13-25)15-17-8-5-4-6-9-17/h4-6,8-9,14H,3,7,10-13,15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.478 g/mol  logS: -4.11571  SlogP: 1.80207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706132  Sterimol/B1: 2.06136  Sterimol/B2: 3.3383  Sterimol/B3: 3.79509
  Sterimol/B4: 11.0684  Sterimol/L: 16.0914 
 
 Surface and Volume Properties
  Accessible surface: 660.568  Positive charged surface: 482.111  Negative charged surface: 178.457  Volume: 366
  Hydrophobic surface: 544  Hydrophilic surface: 116.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01044086
CHEMDIV-ZINC06821556