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NCID-ZINC04887783

 MMsINC code: MMs02413076
Type: Neutral
Formula: C25H35NO2
SMILES:   O(CCN1CCCC1)c1ccc(cc1)C(C(CC)c1ccc(OC)cc1)CC
InChI:   InChI=1/C25H35NO2/c1-4-24(20-8-12-22(27-3)13-9-20)25(5-2)21-10-14-23(15-11-21)28-19-18-26-16-6-7-17-26/h8-15,24-25H,4-7,16-19H2,1-3H3/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.56 g/mol  logS: -6.48809  SlogP: 5.8572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486054  Sterimol/B1: 2.31643  Sterimol/B2: 4.0926  Sterimol/B3: 4.24765
  Sterimol/B4: 8.40582  Sterimol/L: 22.2884 
 
 Surface and Volume Properties
  Accessible surface: 723.795  Positive charged surface: 556.172  Negative charged surface: 167.623  Volume: 415.5
  Hydrophobic surface: 663.417  Hydrophilic surface: 60.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02413077
NCID-ZINC04887783