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COMGENEX-ZINC04807291

 MMsINC code: MMs01163539
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9207 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: 0.250811  Sterimol/B1: 2.37905  Sterimol/B2: 3.02118  Sterimol/B3: 7.16804
  Sterimol/B4: 8.41998  Sterimol/L: 15.3893 
 
 Surface and Volume Properties
  Accessible surface: 671.996  Positive charged surface: 472.236  Negative charged surface: 199.759  Volume: 414.625
  Hydrophobic surface: 589.516  Hydrophilic surface: 82.48
 
 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:


MMs01163538
COMGENEX-ZINC04807291