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FDA-ZINC03812918

 MMsINC code: MMs01725933
Type: Ionized
Formula: C24H35N2O+
SMILES:   O(CC(C)C)CC([NH+]1CCCC1)CN(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.557 g/mol  logS: -4.37946  SlogP: 3.6795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302671  Sterimol/B1: 4.61627  Sterimol/B2: 6.29651  Sterimol/B3: 6.35334
  Sterimol/B4: 6.89655  Sterimol/L: 16.2569 
 
 Surface and Volume Properties
  Accessible surface: 703.946  Positive charged surface: 499.396  Negative charged surface: 204.551  Volume: 413.375
  Hydrophobic surface: 649.528  Hydrophilic surface: 54.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01725932
FDA-ZINC03812918