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MMsINC code: MMs00841612

Type: Ionized
Formula: C₁₆H₁₉N₂O₃-

SMILES:

O=C(Nc1ccc(N(C)C)cc1)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C16H20N2O3/c1-18(2)12-9-7-11(8-10-12)17-15(19)13-5-3-4-6-14(13)16(20)21/h3-4,7-10,13-14H,5-6H2,1-2H3,(H,17,19)(H,20,21)/p-1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3532 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -1.70213	SlogP: 1.0234	Reactive groups: 0

Topological Properties
Globularity: 0.0218546	Sterimol/B1: 2.5462	Sterimol/B2: 2.9104	Sterimol/B3: 2.98443
Sterimol/B4: 6.13547	Sterimol/L: 16.8223

Surface and Volume Properties
Accessible surface: 523.815	Positive charged surface: 360.939	Negative charged surface: 162.877	Volume: 280.125
Hydrophobic surface: 402.193	Hydrophilic surface: 121.622

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

search links for this molecule:

Parent related molecule:

MMs00841611
CHEMDIV-ZINC00215210