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CHEMDIV-ZINC06205352

MMsINC code: MMs00998165

Type: Ionized
Formula: C₂₃H₂₃N₂O₃-

SMILES:

O=C(Nc1ccccc1C)Cn1c(ccc1CCC(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C23H24N2O3/c1-16-7-9-18(10-8-16)21-13-11-19(12-14-23(27)28)25(21)15-22(26)24-20-6-4-3-5-17(20)2/h3-11,13H,12,14-15H2,1-2H3,(H,24,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3847 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 375.448 g/mol	logS: -5.07427	SlogP: 3.35951	Reactive groups: 0

Topological Properties
Globularity: 0.11318	Sterimol/B1: 2.84379	Sterimol/B2: 2.93819	Sterimol/B3: 4.89071
Sterimol/B4: 8.59799	Sterimol/L: 16.2507

Surface and Volume Properties
Accessible surface: 633.641	Positive charged surface: 372.599	Negative charged surface: 261.042	Volume: 375.375
Hydrophobic surface: 556.494	Hydrophilic surface: 77.147

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00998164
CHEMDIV-ZINC06205352