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CHEMBRIDGE-ZINC04977550

 MMsINC code: MMs00816582
Type: Ionized
Formula: C19H26N3O3+
SMILES:   O(C)c1c(OC)c(OC)ccc1C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C19H25N3O3/c1-23-16-8-7-15(18(24-2)19(16)25-3)14-21-10-12-22(13-11-21)17-6-4-5-9-20-17/h4-9H,10-14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -2.30679  SlogP: 1.2789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966228  Sterimol/B1: 2.53799  Sterimol/B2: 3.50322  Sterimol/B3: 5.77675
  Sterimol/B4: 6.13548  Sterimol/L: 18.5677 
 
 Surface and Volume Properties
  Accessible surface: 628.285  Positive charged surface: 530.918  Negative charged surface: 97.3664  Volume: 349.75
  Hydrophobic surface: 571.578  Hydrophilic surface: 56.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00816581
CHEMBRIDGE-ZINC04977550