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MMsINC code: MMs02382374

Type: Ionized
Formula: C₁₉H₂₁N₂O₄+

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1NCCC[NH+](C)C

InChI:

InChI=1/C19H20N2O4/c1-21(2)9-5-8-20-13-10-14(22)15-16(19(13)25)18(24)12-7-4-3-6-11(12)17(15)23/h3-4,6-7,10,20,22,25H,5,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0283 kcal/mol

Physical Properties
Molecular Weight: 341.387 g/mol	logS: -3.03283	SlogP: 0.8197	Reactive groups: 0

Topological Properties
Globularity: 0.0140425	Sterimol/B1: 2.31561	Sterimol/B2: 3.19821	Sterimol/B3: 4.10993
Sterimol/B4: 6.31522	Sterimol/L: 19.7947

Surface and Volume Properties
Accessible surface: 596.455	Positive charged surface: 431.995	Negative charged surface: 164.46	Volume: 322.75
Hydrophobic surface: 401.172	Hydrophilic surface: 195.283

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

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Parent related molecule:

MMs02382373
NCID-ZINC03954588