MMsINC Database Search


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MMsINC code: MMs01658496

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)C(C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C19H18N2O3/c1-12-7-9-14(10-8-12)21-18(22)13(2)24-19(23)16-11-20-17-6-4-3-5-15(16)17/h3-11,13,20H,1-2H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1343 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.85407	SlogP: 3.66032	Reactive groups: 0

Topological Properties
Globularity: 0.0344475	Sterimol/B1: 2.52899	Sterimol/B2: 3.1221	Sterimol/B3: 4.02796
Sterimol/B4: 6.27733	Sterimol/L: 19.5386

Surface and Volume Properties
Accessible surface: 606.7	Positive charged surface: 339.633	Negative charged surface: 261.037	Volume: 313.75
Hydrophobic surface: 472.048	Hydrophilic surface: 134.652

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.