MMsINC Database Search


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MMsINC code: MMs00848479

Type: Ionized
Formula: C₁₆H₂₁N₂O₃-

SMILES:

O=C(Nc1ccc(N2CCCCCC2)cc1)CCC(=O)[O-]

InChI:

InChI=1/C16H22N2O3/c19-15(9-10-16(20)21)17-13-5-7-14(8-6-13)18-11-3-1-2-4-12-18/h5-8H,1-4,9-12H2,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4553 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -2.49043	SlogP: 1.5356	Reactive groups: 0

Topological Properties
Globularity: 0.0489315	Sterimol/B1: 2.61377	Sterimol/B2: 3.27509	Sterimol/B3: 4.31793
Sterimol/B4: 4.81577	Sterimol/L: 17.7844

Surface and Volume Properties
Accessible surface: 540.019	Positive charged surface: 363.916	Negative charged surface: 176.103	Volume: 288.5
Hydrophobic surface: 382.699	Hydrophilic surface: 157.32

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00848478
CHEMDIV-ZINC00266951