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COMGENEX-ZINC06775033

 MMsINC code: MMs01207155
Type: Neutral
Formula: C19H26N3O3+
SMILES:   O(C)c1cc(ccc1)C1[NH+](CCn2c1ccc2)CC(=O)NCCOC
InChI:   InChI=1/C19H25N3O3/c1-24-12-8-20-18(23)14-22-11-10-21-9-4-7-17(21)19(22)15-5-3-6-16(13-15)25-2/h3-7,9,13,19H,8,10-12,14H2,1-2H3,(H,20,23)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -2.00442  SlogP: 0.6091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126437  Sterimol/B1: 3.36156  Sterimol/B2: 3.44114  Sterimol/B3: 4.23214
  Sterimol/B4: 8.72104  Sterimol/L: 15.8338 
 
 Surface and Volume Properties
  Accessible surface: 623.737  Positive charged surface: 492.205  Negative charged surface: 131.532  Volume: 350.625
  Hydrophobic surface: 541.885  Hydrophilic surface: 81.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01207156
COMGENEX-ZINC06775033