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ENAMINE-ZINC06587322

 MMsINC code: MMs01679017
Type: Ionized
Formula: C19H26FN4O2+
SMILES:   Fc1ccc(cc1)C([NH+]1CCOCC1)CNC(=O)CC(n1ccnc1)C
InChI:   InChI=1/C19H25FN4O2/c1-15(24-7-6-21-14-24)12-19(25)22-13-18(23-8-10-26-11-9-23)16-2-4-17(20)5-3-16/h2-7,14-15,18H,8-13H2,1H3,(H,22,25)/p+1/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.441 g/mol  logS: -2.49267  SlogP: 0.9369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111176  Sterimol/B1: 2.58342  Sterimol/B2: 4.73125  Sterimol/B3: 4.79901
  Sterimol/B4: 5.1043  Sterimol/L: 18.4404 
 
 Surface and Volume Properties
  Accessible surface: 608.66  Positive charged surface: 442.673  Negative charged surface: 165.986  Volume: 354.25
  Hydrophobic surface: 503.419  Hydrophilic surface: 105.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01679016
ENAMINE-ZINC06587322