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MMsINC code: MMs02674870

Type: Ionized
Formula: C₁₆H₂₁N₂O₃-

SMILES:

O=C(Nc1ccc(N(C)C)cc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C16H22N2O3/c1-18(2)12-9-7-11(8-10-12)17-15(19)13-5-3-4-6-14(13)16(20)21/h7-10,13-14H,3-6H2,1-2H3,(H,17,19)(H,20,21)/p-1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3815 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -2.86645	SlogP: 1.2474	Reactive groups: 0

Topological Properties
Globularity: 0.0475791	Sterimol/B1: 2.36947	Sterimol/B2: 3.26275	Sterimol/B3: 3.8101
Sterimol/B4: 6.71342	Sterimol/L: 15.8787

Surface and Volume Properties
Accessible surface: 525.535	Positive charged surface: 381.025	Negative charged surface: 144.511	Volume: 284.375
Hydrophobic surface: 441.409	Hydrophilic surface: 84.126

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

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:

MMs02674869
PUBCHEM-ZINC00398720