MMsINC Database Search


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MMsINC code: MMs01050511

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1N(c2c(CC1)cccc2)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2383 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.85547	SlogP: 2.80707	Reactive groups: 0

Topological Properties
Globularity: 0.125257	Sterimol/B1: 2.56472	Sterimol/B2: 3.49856	Sterimol/B3: 5.48518
Sterimol/B4: 6.84836	Sterimol/L: 14.7015

Surface and Volume Properties
Accessible surface: 570.896	Positive charged surface: 337.944	Negative charged surface: 232.952	Volume: 307.125
Hydrophobic surface: 453.483	Hydrophilic surface: 117.413

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.