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CHEMBLOCK-ZINC01421414

 MMsINC code: MMs00518647
Type: Ionized
Formula: C22H26N5O+
SMILES:   OCC[NH+]1CCN(CC1)C=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1CC=C
InChI:   InChI=1/C22H25N5O/c1-3-6-17-16(2)18(15-23)21-24-19-7-4-5-8-20(19)27(21)22(17)26-11-9-25(10-12-26)13-14-28/h3-5,7-8,28H,1,6,9-14H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.484 g/mol  logS: -4.23565  SlogP: 1.28448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991927  Sterimol/B1: 2.96779  Sterimol/B2: 3.40643  Sterimol/B3: 4.13086
  Sterimol/B4: 10.7475  Sterimol/L: 16.2164 
 
 Surface and Volume Properties
  Accessible surface: 627.772  Positive charged surface: 428.507  Negative charged surface: 199.264  Volume: 384.75
  Hydrophobic surface: 432.543  Hydrophilic surface: 195.229
 
 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:


MMs00518646
CHEMBLOCK-ZINC01421414