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CHEMBRIDGE-ZINC04670796

 MMsINC code: MMs00775589
Type: Neutral
Formula: C19H23NO2
SMILES:   O(CC=C)c1ccc(cc1OC)CNC(C)c1ccccc1
InChI:   InChI=1/C19H23NO2/c1-4-12-22-18-11-10-16(13-19(18)21-3)14-20-15(2)17-8-6-5-7-9-17/h4-11,13,15,20H,1,12,14H2,2-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.398 g/mol  logS: -3.81748  SlogP: 4.4727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819568  Sterimol/B1: 3.55753  Sterimol/B2: 3.60195  Sterimol/B3: 4.56504
  Sterimol/B4: 6.82411  Sterimol/L: 17.6569 
 
 Surface and Volume Properties
  Accessible surface: 615.142  Positive charged surface: 402.293  Negative charged surface: 212.849  Volume: 317.625
  Hydrophobic surface: 509.756  Hydrophilic surface: 105.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00775590
CHEMBRIDGE-ZINC04670796