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ENAMINE-ZINC06543752

 MMsINC code: MMs01670008
Type: Neutral
Formula: C24H34N2O2
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)CN(C)C1CCN(CC1)C
InChI:   InChI=1/C24H34N2O2/c1-19-9-7-8-12-23(19)24(20-10-5-4-6-11-20)28-18-22(27)17-26(3)21-13-15-25(2)16-14-21/h4-12,21-22,24,27H,13-18H2,1-3H3/t22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.548 g/mol  logS: -3.88852  SlogP: 3.58342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670263  Sterimol/B1: 2.05206  Sterimol/B2: 4.21881  Sterimol/B3: 6.48597
  Sterimol/B4: 6.88322  Sterimol/L: 18.8819 
 
 Surface and Volume Properties
  Accessible surface: 706.393  Positive charged surface: 517.964  Negative charged surface: 188.429  Volume: 406.625
  Hydrophobic surface: 671.413  Hydrophilic surface: 34.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01670009
ENAMINE-ZINC06543752