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CHEMBRIDGE-ZINC02983314

MMsINC code: MMs00745063

Type: Ionized
Formula: C₂₁H₂₁N₂O₄-

SMILES:

O=C(N\C(=C\c1ccccc1)\C(=O)NC(C(C)C)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H22N2O4/c1-14(2)18(21(26)27)23-20(25)17(13-15-9-5-3-6-10-15)22-19(24)16-11-7-4-8-12-16/h3-14,18H,1-2H3,(H,22,24)(H,23,25)(H,26,27)/p-1/b17-13-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1554 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.409 g/mol	logS: -5.02989	SlogP: 1.3482	Reactive groups: 0

Topological Properties
Globularity: 0.107092	Sterimol/B1: 2.18009	Sterimol/B2: 6.09776	Sterimol/B3: 6.1376
Sterimol/B4: 6.38556	Sterimol/L: 16.2812

Surface and Volume Properties
Accessible surface: 656.468	Positive charged surface: 354.588	Negative charged surface: 301.88	Volume: 356.875
Hydrophobic surface: 492.037	Hydrophilic surface: 164.431

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00745062
CHEMBRIDGE-ZINC02983314