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CHEMBRIDGE-ZINC04643037

 MMsINC code: MMs00773963
Type: Neutral
Formula: C20H28N2O
SMILES:   OC(C(NCc1ccc(N(CC)CC)cc1)C)c1ccccc1
InChI:   InChI=1/C20H28N2O/c1-4-22(5-2)19-13-11-17(12-14-19)15-21-16(3)20(23)18-9-7-6-8-10-18/h6-14,16,20-21,23H,4-5,15H2,1-3H3/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.457 g/mol  logS: -3.59978  SlogP: 4.1064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390322  Sterimol/B1: 2.35185  Sterimol/B2: 3.09409  Sterimol/B3: 3.98626
  Sterimol/B4: 6.57021  Sterimol/L: 18.6537 
 
 Surface and Volume Properties
  Accessible surface: 612.821  Positive charged surface: 400.495  Negative charged surface: 212.327  Volume: 341.875
  Hydrophobic surface: 488.416  Hydrophilic surface: 124.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00773964
CHEMBRIDGE-ZINC04643037