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COMGENEX-ZINC00252275

 MMsINC code: MMs01121015
Type: Neutral
Formula: C20H27N2O3+
SMILES:   O(C)c1cc(ccc1OC)CCN(C(=O)C([NH3+])Cc1ccccc1)C
InChI:   InChI=1/C20H26N2O3/c1-22(20(23)17(21)13-15-7-5-4-6-8-15)12-11-16-9-10-18(24-2)19(14-16)25-3/h4-10,14,17H,11-13,21H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.447 g/mol  logS: -3.08359  SlogP: 1.55784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405669  Sterimol/B1: 2.72482  Sterimol/B2: 3.24463  Sterimol/B3: 4.44436
  Sterimol/B4: 6.10112  Sterimol/L: 20.3497 
 
 Surface and Volume Properties
  Accessible surface: 653.398  Positive charged surface: 495.403  Negative charged surface: 157.995  Volume: 357.375
  Hydrophobic surface: 565.233  Hydrophilic surface: 88.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01121016
COMGENEX-ZINC00252275