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PUBCHEM-ZINC03634047

 MMsINC code: MMs03028672
Type: Neutral
Formula: C24H36N2O2
SMILES:   O(CCN(C)C)c1ccc(cc1)C(C(C)c1ccc(OCCN(C)C)cc1)C
InChI:   InChI=1/C24H36N2O2/c1-19(21-7-11-23(12-8-21)27-17-15-25(3)4)20(2)22-9-13-24(14-10-22)28-18-16-26(5)6/h7-14,19-20H,15-18H2,1-6H3/t19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.564 g/mol  logS: -4.80316  SlogP: 4.4746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036824  Sterimol/B1: 2.17559  Sterimol/B2: 3.99212  Sterimol/B3: 4.26132
  Sterimol/B4: 6.62329  Sterimol/L: 24.0075 
 
 Surface and Volume Properties
  Accessible surface: 754.669  Positive charged surface: 614.261  Negative charged surface: 140.408  Volume: 422.125
  Hydrophobic surface: 706.129  Hydrophilic surface: 48.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03028673
PUBCHEM-ZINC03634047