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CHEMBLOCK-ZINC04089645

 MMsINC code: MMs00542146
Type: Ionized
Formula: C17H25N3O+2
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1([NH2+]CC3)CC[NH+](CC1)C
InChI:   InChI=1/C17H23N3O/c1-20-9-6-17(7-10-20)16-13(5-8-18-17)14-11-12(21-2)3-4-15(14)19-16/h3-4,11,18-19H,5-10H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -2.20394  SlogP: 0.11127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599337  Sterimol/B1: 3.44098  Sterimol/B2: 3.49377  Sterimol/B3: 3.91428
  Sterimol/B4: 6.2212  Sterimol/L: 17.0238 
 
 Surface and Volume Properties
  Accessible surface: 532.406  Positive charged surface: 449.445  Negative charged surface: 78.1839  Volume: 300.875
  Hydrophobic surface: 436.519  Hydrophilic surface: 95.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00542145
CHEMBLOCK-ZINC04089645