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PUBCHEM-ZINC03609584

 MMsINC code: MMs03021447
Type: Neutral
Formula: C25H37NO2
SMILES:   O(CC(C(O)(c1ccccc1)c1ccccc1)CN(CC)CC)CCC(C)C
InChI:   InChI=1/C25H37NO2/c1-5-26(6-2)19-24(20-28-18-17-21(3)4)25(27,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,21,24,27H,5-6,17-20H2,1-4H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.576 g/mol  logS: -5.2545  SlogP: 5.2547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175248  Sterimol/B1: 2.11701  Sterimol/B2: 2.46254  Sterimol/B3: 6.69202
  Sterimol/B4: 9.9144  Sterimol/L: 16.453 
 
 Surface and Volume Properties
  Accessible surface: 686.74  Positive charged surface: 462.724  Negative charged surface: 224.015  Volume: 423.25
  Hydrophobic surface: 586.315  Hydrophilic surface: 100.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03021448
PUBCHEM-ZINC03609584