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COMGENEX-ZINC06775035

 MMsINC code: MMs01207158
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.515 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: 0.104216  Sterimol/B1: 2.92712  Sterimol/B2: 3.23661  Sterimol/B3: 4.64301
  Sterimol/B4: 9.47657  Sterimol/L: 16.5622 
 
 Surface and Volume Properties
  Accessible surface: 618.361  Positive charged surface: 494.763  Negative charged surface: 123.598  Volume: 350.125
  Hydrophobic surface: 533.447  Hydrophilic surface: 84.914
 
 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


MMs01207159
COMGENEX-ZINC06775035