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PUBCHEM-ZINC02694433

 MMsINC code: MMs02910916
Type: Neutral
Formula: C22H31NO3
SMILES:   O(CC(O)CN(Cc1ccccc1)CCO)c1ccccc1C(CC)C
InChI:   InChI=1/C22H31NO3/c1-3-18(2)21-11-7-8-12-22(21)26-17-20(25)16-23(13-14-24)15-19-9-5-4-6-10-19/h4-12,18,20,24-25H,3,13-17H2,1-2H3/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.494 g/mol  logS: -4.4021  SlogP: 3.7007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937971  Sterimol/B1: 3.13987  Sterimol/B2: 4.09201  Sterimol/B3: 4.19496
  Sterimol/B4: 8.34514  Sterimol/L: 15.3866 
 
 Surface and Volume Properties
  Accessible surface: 677.047  Positive charged surface: 474.86  Negative charged surface: 202.187  Volume: 379.875
  Hydrophobic surface: 558.984  Hydrophilic surface: 118.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02910917
PUBCHEM-ZINC02694433