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CHEMBRIDGE-ZINC03682062

 MMsINC code: MMs00754176
Type: Neutral
Formula: C17H29F2N3
SMILES:   Fc1cc(ccc1F)CN(CCCN(C)C)CCCN(C)C
InChI:   InChI=1/C17H29F2N3/c1-20(2)9-5-11-22(12-6-10-21(3)4)14-15-7-8-16(18)17(19)13-15/h7-8,13H,5-6,9-12,14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.436 g/mol  logS: -2.04561  SlogP: 2.9366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11688  Sterimol/B1: 3.297  Sterimol/B2: 4.2641  Sterimol/B3: 5.08544
  Sterimol/B4: 8.53658  Sterimol/L: 14.9373 
 
 Surface and Volume Properties
  Accessible surface: 620.267  Positive charged surface: 498.341  Negative charged surface: 121.926  Volume: 327.625
  Hydrophobic surface: 607.493  Hydrophilic surface: 12.774
 
 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


MMs00754177
CHEMBRIDGE-ZINC03682062