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MMsINC code: MMs02195770

Type: Ionized
Formula: C₁₉H₁₇N₂O₃-

SMILES:

O=C([O-])c1ccc(NC(=O)CCCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C19H18N2O3/c22-18(21-15-10-8-13(9-11-15)19(23)24)7-3-4-14-12-20-17-6-2-1-5-16(14)17/h1-2,5-6,8-12,20H,3-4,7H2,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3498 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -4.01978	SlogP: 2.49277	Reactive groups: 0

Topological Properties
Globularity: 0.0477091	Sterimol/B1: 2.19219	Sterimol/B2: 2.30667	Sterimol/B3: 4.60771
Sterimol/B4: 6.23063	Sterimol/L: 19.6168

Surface and Volume Properties
Accessible surface: 589.179	Positive charged surface: 320.743	Negative charged surface: 264.157	Volume: 309.875
Hydrophobic surface: 410.074	Hydrophilic surface: 179.105

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02195769
NANOSIN-ZINC01508314