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COMGENEX-ZINC06774711

 MMsINC code: MMs01206795
Type: Ionized
Formula: C20H26N3O4+
SMILES:   O1CCOc2c1cc(cc2)C1[NH+](CCn2c1ccc2)CC(=O)NCCOC
InChI:   InChI=1/C20H25N3O4/c1-25-10-6-21-19(24)14-23-9-8-22-7-2-3-16(22)20(23)15-4-5-17-18(13-15)27-12-11-26-17/h2-5,7,13,20H,6,8-12,14H2,1H3,(H,21,24)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -2.20364  SlogP: 0.3717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102493  Sterimol/B1: 2.38162  Sterimol/B2: 3.41576  Sterimol/B3: 4.43833
  Sterimol/B4: 10.0272  Sterimol/L: 16.218 
 
 Surface and Volume Properties
  Accessible surface: 626.753  Positive charged surface: 501.75  Negative charged surface: 125.003  Volume: 364.25
  Hydrophobic surface: 528.238  Hydrophilic surface: 98.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01206794
COMGENEX-ZINC06774711