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ENAMINE-ZINC06852262

 MMsINC code: MMs01706814
Type: Ionized
Formula: C18H27N4O2+
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)NCC[NH+](C(C)C)C(C)C)C
InChI:   InChI=1/C18H26N4O2/c1-12(2)22(13(3)4)11-10-19-17(23)16-14-8-6-7-9-15(14)18(24)21(5)20-16/h6-9,12-13H,10-11H2,1-5H3,(H,19,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -3.44037  SlogP: 0.2942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983641  Sterimol/B1: 2.51728  Sterimol/B2: 4.34365  Sterimol/B3: 6.25766
  Sterimol/B4: 6.62495  Sterimol/L: 15.9866 
 
 Surface and Volume Properties
  Accessible surface: 617.096  Positive charged surface: 430.583  Negative charged surface: 186.513  Volume: 343.5
  Hydrophobic surface: 452.731  Hydrophilic surface: 164.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01706813
ENAMINE-ZINC06852262