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CHEMBLOCK-ZINC02601353

 MMsINC code: MMs00533177
Type: Tautomer
Formula: C18H25N3+2
SMILES:   [NH+](CCC[NH2+]Cc1cc2c3c([nH]c2cc1)cccc3)(C)C
InChI:   InChI=1/C18H23N3/c1-21(2)11-5-10-19-13-14-8-9-18-16(12-14)15-6-3-4-7-17(15)20-18/h3-4,6-9,12,19-20H,5,10-11,13H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.419 g/mol  logS: -3.31284  SlogP: 1.1855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510137  Sterimol/B1: 3.67487  Sterimol/B2: 3.82387  Sterimol/B3: 3.89351
  Sterimol/B4: 6.36073  Sterimol/L: 18.5699 
 
 Surface and Volume Properties
  Accessible surface: 596.281  Positive charged surface: 445.16  Negative charged surface: 140.426  Volume: 311.75
  Hydrophobic surface: 482.604  Hydrophilic surface: 113.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs00533176
CHEMBLOCK-ZINC02601353