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ASINEX-ZINC04701733

 MMsINC code: MMs00361849
Type: Ionized
Formula: C26H30N3O+
SMILES:   O=C(NCc1cccnc1)c1ccc(cc1)C[NH+]1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C26H29N3O/c30-26(28-19-24-7-4-14-27-18-24)25-10-8-23(9-11-25)20-29-15-12-22(13-16-29)17-21-5-2-1-3-6-21/h1-11,14,18,22H,12-13,15-17,19-20H2,(H,28,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.546 g/mol  logS: -4.65936  SlogP: 3.58197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756217  Sterimol/B1: 3.16617  Sterimol/B2: 4.30123  Sterimol/B3: 5.54553
  Sterimol/B4: 7.32225  Sterimol/L: 21.9599 
 
 Surface and Volume Properties
  Accessible surface: 742.876  Positive charged surface: 517.342  Negative charged surface: 225.534  Volume: 423.5
  Hydrophobic surface: 654.865  Hydrophilic surface: 88.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00361848
ASINEX-ZINC04701733