MMsINC Database Search


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MMsINC code: MMs00533379

Type: Ionized
Formula: C₁₆H₂₁N₂O₄+

SMILES:

O1c2c(C=C(C(=O)NCCC[NH+](C)C)C1=O)cccc2OC

InChI:

InChI=1/C16H20N2O4/c1-18(2)9-5-8-17-15(19)12-10-11-6-4-7-13(21-3)14(11)22-16(12)20/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5976 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.07881	SlogP: -0.3516	Reactive groups: 0

Topological Properties
Globularity: 0.015252	Sterimol/B1: 2.40834	Sterimol/B2: 3.62539	Sterimol/B3: 3.78516
Sterimol/B4: 6.23376	Sterimol/L: 18.2576

Surface and Volume Properties
Accessible surface: 586.968	Positive charged surface: 452.496	Negative charged surface: 134.471	Volume: 300.25
Hydrophobic surface: 427.732	Hydrophilic surface: 159.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00533378
CHEMBLOCK-ZINC02709812