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MMsINC code: MMs02458578

Type: Ionized
Formula: C₁₈H₁₉N₂O₄+

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1NCC[NH+](C)C

InChI:

InChI=1/C18H18N2O4/c1-20(2)8-7-19-12-9-13(21)14-15(18(12)24)17(23)11-6-4-3-5-10(11)16(14)22/h3-6,9,19,21,24H,7-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4778 kcal/mol

Physical Properties
Molecular Weight: 327.36 g/mol	logS: -2.83106	SlogP: 0.4296	Reactive groups: 0

Topological Properties
Globularity: 0.0171464	Sterimol/B1: 2.25615	Sterimol/B2: 4.19721	Sterimol/B3: 4.25629
Sterimol/B4: 5.05424	Sterimol/L: 18.4806

Surface and Volume Properties
Accessible surface: 567.345	Positive charged surface: 406.733	Negative charged surface: 160.612	Volume: 307.875
Hydrophobic surface: 372.433	Hydrophilic surface: 194.912

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02458577
NCID-ZINC05393063