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AURORAFEINCHEMIE-ZINC02105520

MMsINC code: MMs00450118

Type: Ionized
Formula: C₂₀H₂₃N₂O₃-

SMILES:

O=C([O-])C(NC(=O)NC(CCc1ccccc1)C)Cc1ccccc1

InChI:

InChI=1/C20H24N2O3/c1-15(12-13-16-8-4-2-5-9-16)21-20(25)22-18(19(23)24)14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,24)(H2,21,22,25)/p-1/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6752 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -4.04834	SlogP: 1.66804	Reactive groups: 1

Topological Properties
Globularity: 0.165216	Sterimol/B1: 1.98424	Sterimol/B2: 4.10552	Sterimol/B3: 4.43874
Sterimol/B4: 9.63295	Sterimol/L: 15.6113

Surface and Volume Properties
Accessible surface: 582.523	Positive charged surface: 356.048	Negative charged surface: 226.474	Volume: 343.75
Hydrophobic surface: 436.459	Hydrophilic surface: 146.064

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00450117
AURORAFEINCHEMIE-ZINC02105520