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MMsINC code: MMs03103935

Type: Ionized
Formula: C₂₁H₁₇N₂O₂-

SMILES:

O=C([O-])CCCc1c2c([nH]c1-c1nc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C21H18N2O2/c24-20(25)11-5-8-16-15-7-2-4-10-18(15)23-21(16)19-13-12-14-6-1-3-9-17(14)22-19/h1-4,6-7,9-10,12-13,23H,5,8,11H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9329 kcal/mol

Physical Properties
Molecular Weight: 329.379 g/mol	logS: -5.00231	SlogP: 3.45567	Reactive groups: 0

Topological Properties
Globularity: 0.037168	Sterimol/B1: 3.22309	Sterimol/B2: 3.51506	Sterimol/B3: 4.5311
Sterimol/B4: 7.01238	Sterimol/L: 16.0029

Surface and Volume Properties
Accessible surface: 556.812	Positive charged surface: 291.295	Negative charged surface: 256.209	Volume: 321.75
Hydrophobic surface: 435.672	Hydrophilic surface: 121.14

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:

MMs03103934
PUBCHEM-ZINC04227988