MMsINC Database Search


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MMsINC code: MMs01522119

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O=C1N(CC(=O)c2c3c([nH]c2C)cccc3)C(=O)C2C1CCCC2

InChI:

InChI=1/C19H20N2O3/c1-11-17(14-8-4-5-9-15(14)20-11)16(22)10-21-18(23)12-6-2-3-7-13(12)19(21)24/h4-5,8-9,12-13,20H,2-3,6-7,10H2,1H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5229 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.99159	SlogP: 2.83422	Reactive groups: 0

Topological Properties
Globularity: 0.0331412	Sterimol/B1: 2.16904	Sterimol/B2: 2.99209	Sterimol/B3: 3.348
Sterimol/B4: 8.41	Sterimol/L: 16.434

Surface and Volume Properties
Accessible surface: 557.189	Positive charged surface: 343.409	Negative charged surface: 208.961	Volume: 307.375
Hydrophobic surface: 437.638	Hydrophilic surface: 119.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.