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ASINEX-ZINC02914484

 MMsINC code: MMs00281101
Type: Ionized
Formula: C26H30N3O+
SMILES:   OC(CN1CC[NH+](CC1)Cc1ccccc1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C26H29N3O/c30-22(19-28-16-14-27(15-17-28)18-21-8-2-1-3-9-21)20-29-25-12-6-4-10-23(25)24-11-5-7-13-26(24)29/h1-13,22,30H,14-20H2/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.546 g/mol  logS: -4.90106  SlogP: 3.0889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100608  Sterimol/B1: 3.56743  Sterimol/B2: 3.75852  Sterimol/B3: 4.98665
  Sterimol/B4: 7.30493  Sterimol/L: 18.122 
 
 Surface and Volume Properties
  Accessible surface: 705.373  Positive charged surface: 464.514  Negative charged surface: 230.967  Volume: 418.75
  Hydrophobic surface: 658.626  Hydrophilic surface: 46.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00281100
ASINEX-ZINC02914484