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PUBCHEM-ZINC03727905

 MMsINC code: MMs03059526
Type: Neutral
Formula: C19H23NO3
SMILES:   O(C)c1ccc(OC)cc1C1NCCc2c1ccc(OCC)c2
InChI:   InChI=1/C19H23NO3/c1-4-23-15-5-7-16-13(11-15)9-10-20-19(16)17-12-14(21-2)6-8-18(17)22-3/h5-8,11-12,19-20H,4,9-10H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -3.5555  SlogP: 3.43307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227084  Sterimol/B1: 2.55093  Sterimol/B2: 4.03537  Sterimol/B3: 6.54938
  Sterimol/B4: 8.2066  Sterimol/L: 15.523 
 
 Surface and Volume Properties
  Accessible surface: 584.924  Positive charged surface: 457.754  Negative charged surface: 127.17  Volume: 315.125
  Hydrophobic surface: 522.416  Hydrophilic surface: 62.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03059527
PUBCHEM-ZINC03727905