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CHEMDIV-ZINC00205923

 MMsINC code: MMs00839615
Type: Neutral
Formula: C19H21NO
SMILES:   O=C(C(N(C)C)C(C=C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H21NO/c1-4-17(15-11-7-5-8-12-15)18(20(2)3)19(21)16-13-9-6-10-14-16/h4-14,17-18H,1H2,2-3H3/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.383 g/mol  logS: -4.10129  SlogP: 3.7693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239614  Sterimol/B1: 2.20643  Sterimol/B2: 4.25896  Sterimol/B3: 5.31039
  Sterimol/B4: 7.95459  Sterimol/L: 14.2345 
 
 Surface and Volume Properties
  Accessible surface: 526.739  Positive charged surface: 332.93  Negative charged surface: 193.809  Volume: 297.875
  Hydrophobic surface: 486.049  Hydrophilic surface: 40.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00839616
CHEMDIV-ZINC00205923