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COMGENEX-ZINC06774310

 MMsINC code: MMs01206334
Type: Neutral
Formula: C19H25FN4O
SMILES:   Fc1ccc(-n2ncc(C(=O)N3CCN(CC3)CC)c2CCC)cc1
InChI:   InChI=1/C19H25FN4O/c1-3-5-18-17(19(25)23-12-10-22(4-2)11-13-23)14-21-24(18)16-8-6-15(20)7-9-16/h6-9,14H,3-5,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.434 g/mol  logS: -3.27823  SlogP: 2.74157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111636  Sterimol/B1: 2.21728  Sterimol/B2: 3.45048  Sterimol/B3: 5.09806
  Sterimol/B4: 7.42002  Sterimol/L: 16.6781 
 
 Surface and Volume Properties
  Accessible surface: 608.689  Positive charged surface: 425.851  Negative charged surface: 182.838  Volume: 340.25
  Hydrophobic surface: 520.78  Hydrophilic surface: 87.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01206335
COMGENEX-ZINC06774310