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MMsINC code: MMs02020850

Type: Ionized
Formula: C₁₅H₁₇N₂O₃-

SMILES:

O=C(NCc1cc2cc([nH]c2cc1)C)CCCC(=O)[O-]

InChI:

InChI=1/C15H18N2O3/c1-10-7-12-8-11(5-6-13(12)17-10)9-16-14(18)3-2-4-15(19)20/h5-8,17H,2-4,9H2,1H3,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3568 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -2.3562	SlogP: 1.27912	Reactive groups: 0

Topological Properties
Globularity: 0.0504944	Sterimol/B1: 2.41611	Sterimol/B2: 3.27296	Sterimol/B3: 4.52985
Sterimol/B4: 4.57984	Sterimol/L: 18.602

Surface and Volume Properties
Accessible surface: 551.514	Positive charged surface: 328.527	Negative charged surface: 216.734	Volume: 267.5
Hydrophobic surface: 370.255	Hydrophilic surface: 181.259

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs02020849
IFLAB-ZINC04138133