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PUBCHEM-ZINC03620929

 MMsINC code: MMs03024224
Type: Neutral
Formula: C20H25NO
SMILES:   O(C(c1ccccc1)c1ccccc1)CC1CCCN(C1)C
InChI:   InChI=1/C20H25NO/c1-21-14-8-9-17(15-21)16-22-20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,17,20H,8-9,14-16H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -3.79558  SlogP: 4.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12453  Sterimol/B1: 3.65506  Sterimol/B2: 4.06188  Sterimol/B3: 4.41381
  Sterimol/B4: 7.5712  Sterimol/L: 13.4347 
 
 Surface and Volume Properties
  Accessible surface: 583.427  Positive charged surface: 414.622  Negative charged surface: 168.805  Volume: 320.625
  Hydrophobic surface: 579.871  Hydrophilic surface: 3.556
 
 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


MMs03024225
PUBCHEM-ZINC03620929