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PUBCHEM-ZINC06437060

 MMsINC code: MMs03727439
Type: Neutral
Formula: C20H25NO2
SMILES:   O(C(=O)c1ccccc1)C(CCc1ccccc1)CCN(C)C
InChI:   InChI=1/C20H25NO2/c1-21(2)16-15-19(14-13-17-9-5-3-6-10-17)23-20(22)18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -3.89741  SlogP: 3.79647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108403  Sterimol/B1: 2.32413  Sterimol/B2: 3.18063  Sterimol/B3: 4.06102
  Sterimol/B4: 10.3475  Sterimol/L: 15.1551 
 
 Surface and Volume Properties
  Accessible surface: 618.897  Positive charged surface: 422.682  Negative charged surface: 196.215  Volume: 334.25
  Hydrophobic surface: 599.006  Hydrophilic surface: 19.891
 
 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


MMs03727440
PUBCHEM-ZINC06437060