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MAYBRIDGE-ZINC04389398

 MMsINC code: MMs02173598
Type: Ionized
Formula: C22H29N4O3+
SMILES:   O1CC[NH+](CC1CNC(=O)c1ccc(nc1)N1CCOCC1)Cc1ccccc1
InChI:   InChI=1/C22H28N4O3/c27-22(19-6-7-21(23-14-19)26-9-11-28-12-10-26)24-15-20-17-25(8-13-29-20)16-18-4-2-1-3-5-18/h1-7,14,20H,8-13,15-17H2,(H,24,27)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -2.7359  SlogP: 0.3983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516153  Sterimol/B1: 2.49627  Sterimol/B2: 4.38892  Sterimol/B3: 4.40822
  Sterimol/B4: 6.77099  Sterimol/L: 22.0328 
 
 Surface and Volume Properties
  Accessible surface: 717.494  Positive charged surface: 554.012  Negative charged surface: 163.482  Volume: 397
  Hydrophobic surface: 609.383  Hydrophilic surface: 108.111
 
 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:


MMs02173597
MAYBRIDGE-ZINC04389398