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CHEMBRIDGE-ZINC00726741

 MMsINC code: MMs00642435
Type: Ionized
Formula: C22H30N3O3+
SMILES:   O=C1NC(=NC2=C1C1(CCCCC1)Cc1c2cccc1)C[NH+](CCO)CCO
InChI:   InChI=1/C22H29N3O3/c26-12-10-25(11-13-27)15-18-23-20-17-7-3-2-6-16(17)14-22(8-4-1-5-9-22)19(20)21(28)24-18/h2-3,6-7,26-27H,1,4-5,8-15H2,(H,23,24,28)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -5.06461  SlogP: 0.30207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128122  Sterimol/B1: 2.54384  Sterimol/B2: 3.83853  Sterimol/B3: 4.98098
  Sterimol/B4: 9.17069  Sterimol/L: 15.9204 
 
 Surface and Volume Properties
  Accessible surface: 622.093  Positive charged surface: 492.257  Negative charged surface: 129.836  Volume: 383.625
  Hydrophobic surface: 479.849  Hydrophilic surface: 142.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00642434
CHEMBRIDGE-ZINC00726741