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PUBCHEM-ZINC03600546

 MMsINC code: MMs03018733
Type: Neutral
Formula: C24H34N2O
SMILES:   OC(C(Cc1ccccc1)CN1CCN(CC1)C)(C(C)C)c1ccccc1
InChI:   InChI=1/C24H34N2O/c1-20(2)24(27,22-12-8-5-9-13-22)23(18-21-10-6-4-7-11-21)19-26-16-14-25(3)15-17-26/h4-13,20,23,27H,14-19H2,1-3H3/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=340.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.549 g/mol  logS: -3.73697  SlogP: 3.94797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240111  Sterimol/B1: 2.51771  Sterimol/B2: 3.38962  Sterimol/B3: 6.05517
  Sterimol/B4: 8.98077  Sterimol/L: 14.2813 
 
 Surface and Volume Properties
  Accessible surface: 576.024  Positive charged surface: 437.237  Negative charged surface: 138.787  Volume: 376.25
  Hydrophobic surface: 523.287  Hydrophilic surface: 52.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03018734
PUBCHEM-ZINC03600546