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CHEMDIV-ZINC00092737

MMsINC code: MMs00832110

Type: Ionized
Formula: C₂₀H₁₉N₂O₃-

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(cc1)CC

InChI:

InChI=1/C20H20N2O3/c1-2-13-7-9-14(10-8-13)19(23)22-18(20(24)25)11-15-12-21-17-6-4-3-5-16(15)17/h3-10,12,18,21H,2,11H2,1H3,(H,22,23)(H,24,25)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.177 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 335.383 g/mol	logS: -4.89571	SlogP: 1.82124	Reactive groups: 0

Topological Properties
Globularity: 0.140805	Sterimol/B1: 3.86227	Sterimol/B2: 4.3528	Sterimol/B3: 5.82623
Sterimol/B4: 6.58342	Sterimol/L: 14.855

Surface and Volume Properties
Accessible surface: 575.587	Positive charged surface: 332.264	Negative charged surface: 240.763	Volume: 328.875
Hydrophobic surface: 400.433	Hydrophilic surface: 175.154

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

MMs00832109
CHEMDIV-ZINC00092737