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CHEMDIV-ZINC02954389

 MMsINC code: MMs00897886
Type: Ionized
Formula: C19H27ClFN4O2+
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)NCCC[NH+]2CCN(CC2)C)ccc1F
InChI:   InChI=1/C19H26ClFN4O2/c1-23-7-9-24(10-8-23)6-2-5-22-19(27)14-11-18(26)25(13-14)15-3-4-17(21)16(20)12-15/h3-4,12,14H,2,5-11,13H2,1H3,(H,22,27)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.902 g/mol  logS: -2.59206  SlogP: 0.1686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434328  Sterimol/B1: 3.52086  Sterimol/B2: 4.1577  Sterimol/B3: 4.2496
  Sterimol/B4: 4.93023  Sterimol/L: 22.0148 
 
 Surface and Volume Properties
  Accessible surface: 682.562  Positive charged surface: 474.657  Negative charged surface: 207.904  Volume: 373.375
  Hydrophobic surface: 576.596  Hydrophilic surface: 105.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00897885
CHEMDIV-ZINC02954389