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CHEMBRIDGE-ZINC02498251

 MMsINC code: MMs00711700
Type: Neutral
Formula: C17H30FN3
SMILES:   Fc1ccc(cc1)CN(CCCN(C)C)CCCN(C)C
InChI:   InChI=1/C17H30FN3/c1-19(2)11-5-13-21(14-6-12-20(3)4)15-16-7-9-17(18)10-8-16/h7-10H,5-6,11-15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.446 g/mol  logS: -1.75063  SlogP: 2.7975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114962  Sterimol/B1: 3.2836  Sterimol/B2: 4.06157  Sterimol/B3: 5.11039
  Sterimol/B4: 8.50925  Sterimol/L: 14.9336 
 
 Surface and Volume Properties
  Accessible surface: 615.115  Positive charged surface: 507.818  Negative charged surface: 107.297  Volume: 327.625
  Hydrophobic surface: 602.341  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


MMs00711701
CHEMBRIDGE-ZINC02498251