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NCID-ZINC01648558

 MMsINC code: MMs02288687
Type: Neutral
Formula: C22H26N7+
SMILES:   [NH+]1(CCN(CC1)c1ccc(Nc2c3c4nnn(c4ccc3ncc2)C)cc1)CC
InChI:   InChI=1/C22H25N7/c1-3-28-12-14-29(15-13-28)17-6-4-16(5-7-17)24-19-10-11-23-18-8-9-20-22(21(18)19)25-26-27(20)2/h4-11H,3,12-15H2,1-2H3,(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.499 g/mol  logS: -3.53649  SlogP: 2.3441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308435  Sterimol/B1: 2.62787  Sterimol/B2: 4.37412  Sterimol/B3: 4.91646
  Sterimol/B4: 5.71259  Sterimol/L: 21.1411 
 
 Surface and Volume Properties
  Accessible surface: 676.343  Positive charged surface: 493.274  Negative charged surface: 177.662  Volume: 387.75
  Hydrophobic surface: 551.392  Hydrophilic surface: 124.951
 
 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


MMs02288688
NCID-ZINC01648558