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MMsINC code: MMs01526884

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

OC(=O)c1c2c(nc3c1cccc3)/C(/CCC2)=C/c1ccccc1

InChI:

InChI=1/C21H17NO2/c23-21(24)19-16-10-4-5-12-18(16)22-20-15(9-6-11-17(19)20)13-14-7-2-1-3-8-14/h1-5,7-8,10,12-13H,6,9,11H2,(H,23,24)/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4245 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -4.93362	SlogP: 4.80987	Reactive groups: 0

Topological Properties
Globularity: 0.0429934	Sterimol/B1: 3.01664	Sterimol/B2: 3.31056	Sterimol/B3: 5.02196
Sterimol/B4: 5.46758	Sterimol/L: 16.1348

Surface and Volume Properties
Accessible surface: 554.071	Positive charged surface: 311.532	Negative charged surface: 237.449	Volume: 307.25
Hydrophobic surface: 453.553	Hydrophilic surface: 100.518

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01526885
ENAMINE-ZINC03885007