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PUBCHEM-ZINC01999317

 MMsINC code: MMs02841787
Type: Neutral
Formula: C20H25NO2
SMILES:   O(C(CCN(CC)CC)c1ccccc1)C(=O)c1ccccc1
InChI:   InChI=1/C20H25NO2/c1-3-21(4-2)16-15-19(17-11-7-5-8-12-17)23-20(22)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -4.28859  SlogP: 4.4121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210447  Sterimol/B1: 2.54662  Sterimol/B2: 4.84297  Sterimol/B3: 6.16769
  Sterimol/B4: 8.13531  Sterimol/L: 14.0409 
 
 Surface and Volume Properties
  Accessible surface: 622.32  Positive charged surface: 394.96  Negative charged surface: 227.36  Volume: 335.375
  Hydrophobic surface: 552.318  Hydrophilic surface: 70.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02841788
PUBCHEM-ZINC01999317