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AURORAFEINCHEMIE-ZINC05732090

MMsINC code: MMs00476437

Type: Ionized
Formula: C₂₁H₂₁N₂O₃-

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1c(cc(cc1C)C)C

InChI:

InChI=1/C21H22N2O3/c1-12-8-13(2)19(14(3)9-12)20(24)23-18(21(25)26)10-15-11-22-17-7-5-4-6-16(15)17/h4-9,11,18,22H,10H2,1-3H3,(H,23,24)(H,25,26)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8649 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -5.32833	SlogP: 2.18413	Reactive groups: 0

Topological Properties
Globularity: 0.0690001	Sterimol/B1: 3.54117	Sterimol/B2: 3.84046	Sterimol/B3: 4.00334
Sterimol/B4: 5.62279	Sterimol/L: 17.6246

Surface and Volume Properties
Accessible surface: 594.179	Positive charged surface: 328.188	Negative charged surface: 262.522	Volume: 346.75
Hydrophobic surface: 461.01	Hydrophilic surface: 133.169

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:

MMs00476436
AURORAFEINCHEMIE-ZINC05732090