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MMsINC code: MMs03343039

Type: Ionized
Formula: C₁₉H₂₄N₂O₄

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]C(C[O-])(CO)CO

InChI:

InChI=1/C19H23N2O4/c22-11-19(12-23,13-24)20-9-14(25)10-21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21/h1-8,14,20,22-23,25H,9-13H2/q-1/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8388 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -2.41938	SlogP: 0.1391	Reactive groups: 0

Topological Properties
Globularity: 0.0715875	Sterimol/B1: 3.17066	Sterimol/B2: 3.30848	Sterimol/B3: 3.96412
Sterimol/B4: 8.69998	Sterimol/L: 15.7988

Surface and Volume Properties
Accessible surface: 593.506	Positive charged surface: 371.345	Negative charged surface: 211.799	Volume: 336.5
Hydrophobic surface: 430.931	Hydrophilic surface: 162.575

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

MMs03343038
PUBCHEM-ZINC05673424