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COMGENEX-ZINC04807296

 MMsINC code: MMs01163541
Type: Ionized
Formula: C24H37N2O+
SMILES:   OC(CC)C[NH+](CC1CCCCC1)Cc1n(ccc1)Cc1ccccc1C
InChI:   InChI=1/C24H36N2O/c1-3-24(27)19-25(16-21-11-5-4-6-12-21)18-23-14-9-15-26(23)17-22-13-8-7-10-20(22)2/h7-10,13-15,21,24,27H,3-6,11-12,16-19H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.573 g/mol  logS: -4.46472  SlogP: 4.11372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234543  Sterimol/B1: 2.51971  Sterimol/B2: 2.64694  Sterimol/B3: 6.48806
  Sterimol/B4: 9.50865  Sterimol/L: 15.637 
 
 Surface and Volume Properties
  Accessible surface: 658.629  Positive charged surface: 480.243  Negative charged surface: 178.386  Volume: 414.125
  Hydrophobic surface: 605.036  Hydrophilic surface: 53.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01163540
COMGENEX-ZINC04807296