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AURORAFEINCHEMIE-ZINC04072762

 MMsINC code: MMs00466184
Type: Neutral
Formula: C24H27NO
SMILES:   O(CC(NCCC(c1ccccc1)c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C24H27NO/c1-20(19-26-23-15-9-4-10-16-23)25-18-17-24(21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-16,20,24-25H,17-19H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.486 g/mol  logS: -5.20301  SlogP: 5.2657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11958  Sterimol/B1: 2.04781  Sterimol/B2: 5.01477  Sterimol/B3: 6.32339
  Sterimol/B4: 7.3609  Sterimol/L: 17.6359 
 
 Surface and Volume Properties
  Accessible surface: 671.735  Positive charged surface: 414.895  Negative charged surface: 256.84  Volume: 374
  Hydrophobic surface: 637.85  Hydrophilic surface: 33.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00466185
AURORAFEINCHEMIE-ZINC04072762