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CHEMDIV-ZINC04266027

MMsINC code: MMs00932825

Type: Ionized
Formula: C₂₁H₁₉N₂O₃-

SMILES:

O=C(NCc1cc2c3CCCCc3[nH]c2cc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H20N2O3/c24-20(15-6-1-2-7-16(15)21(25)26)22-12-13-9-10-19-17(11-13)14-5-3-4-8-18(14)23-19/h1-2,6-7,9-11,23H,3-5,8,12H2,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8695 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 347.394 g/mol	logS: -4.90747	SlogP: 2.60654	Reactive groups: 0

Topological Properties
Globularity: 0.104003	Sterimol/B1: 2.28434	Sterimol/B2: 4.81607	Sterimol/B3: 5.1415
Sterimol/B4: 6.45622	Sterimol/L: 16.4666

Surface and Volume Properties
Accessible surface: 599.951	Positive charged surface: 374.086	Negative charged surface: 220.731	Volume: 332
Hydrophobic surface: 466.342	Hydrophilic surface: 133.609

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00932824
CHEMDIV-ZINC04266027