MMsINC Database Search


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MMsINC code: MMs01448927

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)Cc1c2c([nH]c1)cccc2)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0879 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.41518	SlogP: 3.52577	Reactive groups: 0

Topological Properties
Globularity: 0.0913611	Sterimol/B1: 2.45657	Sterimol/B2: 3.74146	Sterimol/B3: 4.22535
Sterimol/B4: 8.35587	Sterimol/L: 16.8209

Surface and Volume Properties
Accessible surface: 601.287	Positive charged surface: 376.308	Negative charged surface: 221.609	Volume: 312.625
Hydrophobic surface: 476.819	Hydrophilic surface: 124.468

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