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PUBCHEM-ZINC03729979

 MMsINC code: MMs03060506
Type: Neutral
Formula: C24H25FN2O
SMILES:   Fc1cc(ccc1)C(N1CCNCC1)c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C24H25FN2O/c25-22-10-4-8-20(16-22)24(27-14-12-26-13-15-27)21-9-5-11-23(17-21)28-18-19-6-2-1-3-7-19/h1-11,16-17,24,26H,12-15,18H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.475 g/mol  logS: -5.05327  SlogP: 4.7612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938297  Sterimol/B1: 2.48167  Sterimol/B2: 5.71887  Sterimol/B3: 6.20737
  Sterimol/B4: 6.53386  Sterimol/L: 17.6759 
 
 Surface and Volume Properties
  Accessible surface: 670.697  Positive charged surface: 429.738  Negative charged surface: 240.96  Volume: 376.375
  Hydrophobic surface: 630.335  Hydrophilic surface: 40.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03060507
PUBCHEM-ZINC03729979