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CHEMBRIDGE-ZINC00842077

MMsINC code: MMs00644712

Type: Ionized
Formula: C₂₄H₁₉N₂O₃-

SMILES:

O=C1N(C(C(CC(=O)[O-])=C1Nc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H20N2O3/c27-21(28)16-20-22(25-18-12-6-2-7-13-18)24(29)26(19-14-8-3-9-15-19)23(20)17-10-4-1-5-11-17/h1-15,23,25H,16H2,(H,27,28)/p-1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7486 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.427 g/mol	logS: -5.70769	SlogP: 3.3762	Reactive groups: 0

Topological Properties
Globularity: 0.106911	Sterimol/B1: 3.18902	Sterimol/B2: 3.89637	Sterimol/B3: 5.58712
Sterimol/B4: 9.26646	Sterimol/L: 15.0657

Surface and Volume Properties
Accessible surface: 633.129	Positive charged surface: 337.725	Negative charged surface: 295.404	Volume: 372.625
Hydrophobic surface: 544.182	Hydrophilic surface: 88.947

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00644711
CHEMBRIDGE-ZINC00842077