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NCID-ZINC01624823

 MMsINC code: MMs02271771
Type: Neutral
Formula: C19H19NO
SMILES:   OC/1/C(/CNC\C\1=C/c1ccccc1)=C/c1ccccc1
InChI:   InChI=1/C19H19NO/c21-19-17(11-15-7-3-1-4-8-15)13-20-14-18(19)12-16-9-5-2-6-10-16/h1-12,19-21H,13-14H2/b17-11-,18-12+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.367 g/mol  logS: -3.8704  SlogP: 3.1177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963831  Sterimol/B1: 3.14737  Sterimol/B2: 3.74607  Sterimol/B3: 4.05194
  Sterimol/B4: 6.02425  Sterimol/L: 15.3377 
 
 Surface and Volume Properties
  Accessible surface: 525.492  Positive charged surface: 332.619  Negative charged surface: 192.873  Volume: 287.625
  Hydrophobic surface: 460.32  Hydrophilic surface: 65.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02271772
NCID-ZINC01624823