MMsINC Database Search


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MMsINC code: MMs00575806

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc(ccc1)C(=O)c1ccccc1)C

InChI:

InChI=1/C19H18N2O3/c1-21-12-15(11-17(21)22)19(24)20-16-9-5-8-14(10-16)18(23)13-6-3-2-4-7-13/h2-10,15H,11-12H2,1H3,(H,20,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2333 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.5136	SlogP: 2.3344	Reactive groups: 0

Topological Properties
Globularity: 0.0511101	Sterimol/B1: 1.98372	Sterimol/B2: 2.97962	Sterimol/B3: 4.29093
Sterimol/B4: 8.18417	Sterimol/L: 16.0044

Surface and Volume Properties
Accessible surface: 579.609	Positive charged surface: 362.756	Negative charged surface: 216.853	Volume: 311.125
Hydrophobic surface: 468.422	Hydrophilic surface: 111.187

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.