MMsINC Database Search


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MMsINC code: MMs01952329

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

o1nc(cc1NC(=O)COc1ccccc1C)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6552 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -5.41887	SlogP: 3.97594	Reactive groups: 0

Topological Properties
Globularity: 0.00347834	Sterimol/B1: 2.50919	Sterimol/B2: 2.51229	Sterimol/B3: 4.29069
Sterimol/B4: 4.45803	Sterimol/L: 21.019

Surface and Volume Properties
Accessible surface: 609.12	Positive charged surface: 348.24	Negative charged surface: 260.88	Volume: 314.25
Hydrophobic surface: 513.385	Hydrophilic surface: 95.735

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.