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PUBCHEM-ZINC02020716

 MMsINC code: MMs02856003
Type: Neutral
Formula: C20H27NO2
SMILES:   O(Cc1ccc(cc1)CCCNC(CC)CO)c1ccccc1
InChI:   InChI=1/C20H27NO2/c1-2-19(15-22)21-14-6-7-17-10-12-18(13-11-17)16-23-20-8-4-3-5-9-20/h3-5,8-13,19,21-22H,2,6-7,14-16H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -3.53334  SlogP: 3.82507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369359  Sterimol/B1: 2.22989  Sterimol/B2: 3.67139  Sterimol/B3: 3.69425
  Sterimol/B4: 6.10507  Sterimol/L: 21.0699 
 
 Surface and Volume Properties
  Accessible surface: 645.053  Positive charged surface: 443.477  Negative charged surface: 201.576  Volume: 340.875
  Hydrophobic surface: 559.274  Hydrophilic surface: 85.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02856004
PUBCHEM-ZINC02020716