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IFLAB-ZINC04941842

 MMsINC code: MMs02068994
Type: Neutral
Formula: C22H24N7+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(nnc12)C)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H23N7/c1-27-21-19(25-26-27)22(24-16-23-21)29-14-12-28(13-15-29)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,20H,12-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.483 g/mol  logS: -4.51484  SlogP: 1.7075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071971  Sterimol/B1: 3.8018  Sterimol/B2: 3.94024  Sterimol/B3: 5.4942
  Sterimol/B4: 6.37056  Sterimol/L: 17.0875 
 
 Surface and Volume Properties
  Accessible surface: 662.81  Positive charged surface: 463.503  Negative charged surface: 199.308  Volume: 384.25
  Hydrophobic surface: 535.627  Hydrophilic surface: 127.183
 
 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


MMs02068995
IFLAB-ZINC04941842