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PUBCHEM-ZINC05922282

 MMsINC code: MMs03444487
Type: Neutral
Formula: C20H27NO
SMILES:   OC(CCCNC(CC)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H27NO/c1-3-17(2)21-16-10-15-20(22,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,17,21-22H,3,10,15-16H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.442 g/mol  logS: -3.95047  SlogP: 4.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110082  Sterimol/B1: 3.31127  Sterimol/B2: 4.7379  Sterimol/B3: 5.10453
  Sterimol/B4: 5.68101  Sterimol/L: 15.6096 
 
 Surface and Volume Properties
  Accessible surface: 590.425  Positive charged surface: 390.509  Negative charged surface: 199.916  Volume: 328.125
  Hydrophobic surface: 510.032  Hydrophilic surface: 80.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03444488
PUBCHEM-ZINC05922282