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COMGENEX-ZINC04807291

 MMsINC code: MMs01163538
Type: Neutral
Formula: C24H36N2O
SMILES:   OC(CC)CN(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/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.565 g/mol  logS: -4.48911  SlogP: 5.53082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227083  Sterimol/B1: 2.43563  Sterimol/B2: 2.61085  Sterimol/B3: 6.08609
  Sterimol/B4: 8.83333  Sterimol/L: 14.5985 
 
 Surface and Volume Properties
  Accessible surface: 629.342  Positive charged surface: 441.446  Negative charged surface: 187.896  Volume: 405.375
  Hydrophobic surface: 551.311  Hydrophilic surface: 78.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01163539
COMGENEX-ZINC04807291