MMsINC Database Search


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MMsINC code: MMs00788293

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(CC)c1ccc(cc1OC)\C=C\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C19H18N2O3/c1-3-24-16-10-8-13(12-17(16)23-2)9-11-18-20-15-7-5-4-6-14(15)19(22)21-18/h4-12H,3H2,1-2H3,(H,20,21,22)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8559 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.89314	SlogP: 3.5807	Reactive groups: 0

Topological Properties
Globularity: 0.00496358	Sterimol/B1: 2.3762	Sterimol/B2: 2.38288	Sterimol/B3: 3.84143
Sterimol/B4: 7.0992	Sterimol/L: 19.1494

Surface and Volume Properties
Accessible surface: 601.342	Positive charged surface: 386.115	Negative charged surface: 215.228	Volume: 312.5
Hydrophobic surface: 480.929	Hydrophilic surface: 120.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.