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IBS-ZINC02218299

 MMsINC code: MMs01806322
Type: Ionized
Formula: C22H28N5O+
SMILES:   OCC[NH+]1CCN(CC1)C=1n2nc(C)c(c2N=C2C=1CCC2)-c1ccccc1
InChI:   InChI=1/C22H27N5O/c1-16-20(17-6-3-2-4-7-17)21-23-19-9-5-8-18(19)22(27(21)24-16)26-12-10-25(11-13-26)14-15-28/h2-4,6-7,28H,5,8-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.5 g/mol  logS: -3.8395  SlogP: 1.48992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622733  Sterimol/B1: 1.969  Sterimol/B2: 3.26755  Sterimol/B3: 3.62312
  Sterimol/B4: 10.5136  Sterimol/L: 17.8817 
 
 Surface and Volume Properties
  Accessible surface: 660.463  Positive charged surface: 501.219  Negative charged surface: 159.244  Volume: 381.125
  Hydrophobic surface: 574.523  Hydrophilic surface: 85.94
 
 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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Parent related molecule:


MMs01806321
IBS-ZINC02218299