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COMGENEX-ZINC04346789

 MMsINC code: MMs01131851
Type: Neutral
Formula: C20H30N2O3
SMILES:   O(CC(O)CN(Cc1n(ccc1)Cc1ccccc1)CCCOC)C
InChI:   InChI=1/C20H30N2O3/c1-24-13-7-11-21(16-20(23)17-25-2)15-19-10-6-12-22(19)14-18-8-4-3-5-9-18/h3-6,8-10,12,20,23H,7,11,13-17H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.471 g/mol  logS: -1.79889  SlogP: 2.915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129529  Sterimol/B1: 2.36641  Sterimol/B2: 3.17648  Sterimol/B3: 5.27597
  Sterimol/B4: 11.318  Sterimol/L: 15.9513 
 
 Surface and Volume Properties
  Accessible surface: 655.574  Positive charged surface: 484.975  Negative charged surface: 170.599  Volume: 367.375
  Hydrophobic surface: 578.126  Hydrophilic surface: 77.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01131852
COMGENEX-ZINC04346789