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CHEMDIV-ZINC06785498

 MMsINC code: MMs01023329
Type: Ionized
Formula: C18H27N4O2+
SMILES:   O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C18H26N4O2/c1-4-12(2)16-17(23)20-15-11-13(5-6-14(15)19-16)18(24)22-9-7-21(3)8-10-22/h5-6,11-12,16,19H,4,7-10H2,1-3H3,(H,20,23)/p+1/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -2.84072  SlogP: 0.4358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570637  Sterimol/B1: 3.71574  Sterimol/B2: 3.72499  Sterimol/B3: 3.88788
  Sterimol/B4: 4.89574  Sterimol/L: 19.0357 
 
 Surface and Volume Properties
  Accessible surface: 596.441  Positive charged surface: 463.222  Negative charged surface: 133.219  Volume: 337.75
  Hydrophobic surface: 407.431  Hydrophilic surface: 189.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs01023328
CHEMDIV-ZINC06785498