MMsINC Database Search


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MMsINC code: MMs03371319

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1c2c(n(C)c(-c3ccccc3)c2CO)C(=O)C=C1N1CC1C

InChI:

InChI=1/C19H18N2O3/c1-11-9-21(11)14-8-15(23)18-16(19(14)24)13(10-22)17(20(18)2)12-6-4-3-5-7-12/h3-8,11,22H,9-10H2,1-2H3/t11-,21?/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.143 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.7452	SlogP: 2.777	Reactive groups: 1

Topological Properties
Globularity: 0.0402014	Sterimol/B1: 2.40707	Sterimol/B2: 3.72957	Sterimol/B3: 4.49865
Sterimol/B4: 5.37468	Sterimol/L: 17.4615

Surface and Volume Properties
Accessible surface: 571.094	Positive charged surface: 359.345	Negative charged surface: 211.749	Volume: 313.625
Hydrophobic surface: 435.753	Hydrophilic surface: 135.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.