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CHEMDIV-ZINC06859866

 MMsINC code: MMs01048189
Type: Ionized
Formula: C17H27N4O2+
SMILES:   o1nc(c2c1cccc2)CNC(=O)NCC[NH+](CCC)CCC
InChI:   InChI=1/C17H26N4O2/c1-3-10-21(11-4-2)12-9-18-17(22)19-13-15-14-7-5-6-8-16(14)23-20-15/h5-8H,3-4,9-13H2,1-2H3,(H2,18,19,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.67575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -2.94964  SlogP: 1.5983  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144793  Sterimol/B1: 2.16853  Sterimol/B2: 2.81993  Sterimol/B3: 6.01715
  Sterimol/B4: 7.82988  Sterimol/L: 16.1311 
 
 Surface and Volume Properties
  Accessible surface: 593.689  Positive charged surface: 428.797  Negative charged surface: 159.883  Volume: 332.5
  Hydrophobic surface: 464.282  Hydrophilic surface: 129.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01048188
CHEMDIV-ZINC06859866