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CHEMBRIDGE-ZINC01459825

 MMsINC code: MMs00694244
Type: Ionized
Formula: C21H27N4O3+
SMILES:   O1CC[NH+](CC1)CCNc1nc2CC(CC(=O)c2cn1)c1ccc(OC)cc1
InChI:   InChI=1/C21H26N4O3/c1-27-17-4-2-15(3-5-17)16-12-19-18(20(26)13-16)14-23-21(24-19)22-6-7-25-8-10-28-11-9-25/h2-5,14,16H,6-13H2,1H3,(H,22,23,24)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -3.12885  SlogP: 0.72487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293713  Sterimol/B1: 2.18279  Sterimol/B2: 2.56096  Sterimol/B3: 4.91554
  Sterimol/B4: 7.64625  Sterimol/L: 22.5439 
 
 Surface and Volume Properties
  Accessible surface: 690.092  Positive charged surface: 550.786  Negative charged surface: 139.306  Volume: 375.75
  Hydrophobic surface: 546.722  Hydrophilic surface: 143.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00694243
CHEMBRIDGE-ZINC01459825