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MMsINC code: MMs00787939

Type: Tautomer
Formula: C₂₁H₂₁NO₂

SMILES:

O=C1CC(CC(=O)C1\C=N/Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H21NO2/c1-15-7-9-17(10-8-15)18-11-20(23)19(21(24)12-18)14-22-13-16-5-3-2-4-6-16/h2-10,14,18-19H,11-13H2,1H3/b22-14-/t18-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3148 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -3.99547	SlogP: 4.16422	Reactive groups: 0

Topological Properties
Globularity: 0.062677	Sterimol/B1: 2.6076	Sterimol/B2: 2.79792	Sterimol/B3: 4.63039
Sterimol/B4: 6.5871	Sterimol/L: 18.3947

Surface and Volume Properties
Accessible surface: 583.187	Positive charged surface: 328.356	Negative charged surface: 254.831	Volume: 324.375
Hydrophobic surface: 481.486	Hydrophilic surface: 101.701

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00787938
CHEMBRIDGE-ZINC04808624