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OAKWOOD-ZINC02510952

 MMsINC code: MMs02543941
Type: Ionized
Formula: C18H21FN4+2
SMILES:   Fc1ccc(cc1)-c1[nH+]c2n(C=CC=C2)c1CN1CC[NH2+]CC1
InChI:   InChI=1/C18H19FN4/c19-15-6-4-14(5-7-15)18-16(13-22-11-8-20-9-12-22)23-10-2-1-3-17(23)21-18/h1-7,10,20H,8-9,11-13H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.392 g/mol  logS: -3.19725  SlogP: 1.2512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19126  Sterimol/B1: 2.53412  Sterimol/B2: 3.8758  Sterimol/B3: 3.95133
  Sterimol/B4: 9.86939  Sterimol/L: 12.8018 
 
 Surface and Volume Properties
  Accessible surface: 560.295  Positive charged surface: 409.87  Negative charged surface: 150.425  Volume: 311
  Hydrophobic surface: 457.12  Hydrophilic surface: 103.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs02543938
OAKWOOD-ZINC02510952