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ASINEX-ZINC04968192

 MMsINC code: MMs00417053
Type: Ionized
Formula: C26H28N5O+
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)C[NH+]1CCC(n2nnc3c2cccc3)CC1
InChI:   InChI=1/C26H27N5O/c32-25(27-26(20-9-3-1-4-10-20)21-11-5-2-6-12-21)19-30-17-15-22(16-18-30)31-24-14-8-7-13-23(24)28-29-31/h1-14,22,26H,15-19H2,(H,27,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.544 g/mol  logS: -5.18492  SlogP: 2.7479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605337  Sterimol/B1: 2.55876  Sterimol/B2: 3.99677  Sterimol/B3: 4.17364
  Sterimol/B4: 9.06408  Sterimol/L: 21.2049 
 
 Surface and Volume Properties
  Accessible surface: 746.16  Positive charged surface: 448.47  Negative charged surface: 297.691  Volume: 430.5
  Hydrophobic surface: 640.613  Hydrophilic surface: 105.547
 
 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:


MMs00417052
ASINEX-ZINC04968192