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IFLAB-ZINC05250431

 MMsINC code: MMs02082065
Type: Neutral
Formula: C23H26N7+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(nnc12)CC)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H25N7/c1-2-30-23-20(26-27-30)22(24-17-25-23)29-15-13-28(14-16-29)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,21H,2,13-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.51 g/mol  logS: -4.84205  SlogP: 2.0976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661167  Sterimol/B1: 2.91317  Sterimol/B2: 4.73975  Sterimol/B3: 5.51962
  Sterimol/B4: 6.28105  Sterimol/L: 18.3767 
 
 Surface and Volume Properties
  Accessible surface: 689.163  Positive charged surface: 473.227  Negative charged surface: 215.936  Volume: 401.5
  Hydrophobic surface: 549.042  Hydrophilic surface: 140.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02082066
IFLAB-ZINC05250431