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AURORAFEINCHEMIE-ZINC04072754

 MMsINC code: MMs00466168
Type: Neutral
Formula: C25H29NO
SMILES:   O(CC(NCCC(c1ccccc1)c1ccccc1)C)c1ccccc1C
InChI:   InChI=1/C25H29NO/c1-20-11-9-10-16-25(20)27-19-21(2)26-18-17-24(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-16,21,24,26H,17-19H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.513 g/mol  logS: -5.36348  SlogP: 5.57412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116095  Sterimol/B1: 3.20818  Sterimol/B2: 4.04758  Sterimol/B3: 5.10452
  Sterimol/B4: 8.32299  Sterimol/L: 17.4282 
 
 Surface and Volume Properties
  Accessible surface: 687.685  Positive charged surface: 432.373  Negative charged surface: 255.312  Volume: 391.375
  Hydrophobic surface: 656.532  Hydrophilic surface: 31.153
 
 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


MMs00466169
AURORAFEINCHEMIE-ZINC04072754