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MMsINC code: MMs02510556

Type: Ionized
Formula: C₂₀H₁₇N₂O₃-

SMILES:

O=C(N1c2c(CC1c1c3c([nH]c1)cccc3)cccc2)CCC(=O)[O-]

InChI:

InChI=1/C20H18N2O3/c23-19(9-10-20(24)25)22-17-8-4-1-5-13(17)11-18(22)15-12-21-16-7-3-2-6-14(15)16/h1-8,12,18,21H,9-11H2,(H,24,25)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4507 kcal/mol

Physical Properties
Molecular Weight: 333.367 g/mol	logS: -3.74278	SlogP: 2.42387	Reactive groups: 0

Topological Properties
Globularity: 0.149591	Sterimol/B1: 2.576	Sterimol/B2: 4.04067	Sterimol/B3: 4.07146
Sterimol/B4: 10.7097	Sterimol/L: 14.3145

Surface and Volume Properties
Accessible surface: 572.689	Positive charged surface: 319.026	Negative charged surface: 250.874	Volume: 318.75
Hydrophobic surface: 413.814	Hydrophilic surface: 158.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02510555
NCID-ZINC05890385