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ENAMINE-ZINC05867311

 MMsINC code: MMs01643831
Type: Neutral
Formula: C25H36N2O4
SMILES:   O(CC(O)CN1CCN(CC1C)CC(O)COc1ccccc1C)c1ccccc1C
InChI:   InChI=1/C25H36N2O4/c1-19-8-4-6-10-24(19)30-17-22(28)15-26-12-13-27(21(3)14-26)16-23(29)18-31-25-11-7-5-9-20(25)2/h4-11,21-23,28-29H,12-18H2,1-3H3/t21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.573 g/mol  logS: -3.46767  SlogP: 2.48914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308743  Sterimol/B1: 2.45413  Sterimol/B2: 2.52573  Sterimol/B3: 5.00885
  Sterimol/B4: 9.26759  Sterimol/L: 24.3837 
 
 Surface and Volume Properties
  Accessible surface: 790.568  Positive charged surface: 548.848  Negative charged surface: 241.72  Volume: 440
  Hydrophobic surface: 690.175  Hydrophilic surface: 100.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01643832
ENAMINE-ZINC05867311