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PUBCHEM-ZINC02011275

 MMsINC code: MMs02849374
Type: Neutral
Formula: C18H21NO2
SMILES:   O(C(CCN(C)C)c1ccccc1)C(=O)c1ccccc1
InChI:   InChI=1/C18H21NO2/c1-19(2)14-13-17(15-9-5-3-6-10-15)21-18(20)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -3.63417  SlogP: 3.6319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190992  Sterimol/B1: 2.10741  Sterimol/B2: 2.92611  Sterimol/B3: 4.68269
  Sterimol/B4: 10.7728  Sterimol/L: 13.3108 
 
 Surface and Volume Properties
  Accessible surface: 566.453  Positive charged surface: 376.775  Negative charged surface: 189.678  Volume: 300.375
  Hydrophobic surface: 538.761  Hydrophilic surface: 27.692
 
 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


MMs02849375
PUBCHEM-ZINC02011275