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PUBCHEM-ZINC06116183

 MMsINC code: MMs03545073
Type: Neutral
Formula: C20H25FN2
SMILES:   Fc1ccc(cc1)C(CCCN1CCNCC1)c1ccccc1
InChI:   InChI=1/C20H25FN2/c21-19-10-8-18(9-11-19)20(17-5-2-1-3-6-17)7-4-14-23-15-12-22-13-16-23/h1-3,5-6,8-11,20,22H,4,7,12-16H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.432 g/mol  logS: -3.88801  SlogP: 3.643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135001  Sterimol/B1: 2.53244  Sterimol/B2: 3.51226  Sterimol/B3: 4.28026
  Sterimol/B4: 8.13714  Sterimol/L: 16.2164 
 
 Surface and Volume Properties
  Accessible surface: 592.878  Positive charged surface: 413.951  Negative charged surface: 178.927  Volume: 325.625
  Hydrophobic surface: 560.402  Hydrophilic surface: 32.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03545074
PUBCHEM-ZINC06116183