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MMsINC code: MMs02020920

Type: Ionized
Formula: C₁₇H₁₉N₂O₃-

SMILES:

O=C(NCc1cc2c3CCCCc3[nH]c2cc1)CCC(=O)[O-]

InChI:

InChI=1/C17H20N2O3/c20-16(7-8-17(21)22)18-10-11-5-6-15-13(9-11)12-3-1-2-4-14(12)19-15/h5-6,9,19H,1-4,7-8,10H2,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0742 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -2.92985	SlogP: 1.45934	Reactive groups: 0

Topological Properties
Globularity: 0.0569138	Sterimol/B1: 2.79615	Sterimol/B2: 3.4311	Sterimol/B3: 4.54454
Sterimol/B4: 6.78623	Sterimol/L: 18.3622

Surface and Volume Properties
Accessible surface: 563.907	Positive charged surface: 376.013	Negative charged surface: 182.537	Volume: 288.875
Hydrophobic surface: 383.412	Hydrophilic surface: 180.495

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:

MMs02020919
IFLAB-ZINC04138269