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ASINEX-ZINC00619007

 MMsINC code: MMs00141564
Type: Ionized
Formula: C21H23N4O+
SMILES:   O1CC[NH+](CC1)CCn1c2c(cc(cc2)C)c2nc3c(nc12)cccc3
InChI:   InChI=1/C21H22N4O/c1-15-6-7-19-16(14-15)20-21(23-18-5-3-2-4-17(18)22-20)25(19)9-8-24-10-12-26-13-11-24/h2-7,14H,8-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.442 g/mol  logS: -5.03199  SlogP: 2.22762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533663  Sterimol/B1: 2.44008  Sterimol/B2: 3.14469  Sterimol/B3: 3.50042
  Sterimol/B4: 11.7262  Sterimol/L: 14.9446 
 
 Surface and Volume Properties
  Accessible surface: 623.489  Positive charged surface: 440.699  Negative charged surface: 176.905  Volume: 346.375
  Hydrophobic surface: 549.058  Hydrophilic surface: 74.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00141563
ASINEX-ZINC00619007