MMsINC Database Search


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MMsINC code: MMs01990457

Type: Ionized
Formula: C₁₆H₂₁N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1cc(C)c(cc1)C)CCC(=O)[O-]

InChI:

InChI=1/C16H22N2O3/c1-12-3-4-14(11-13(12)2)17-7-9-18(10-8-17)15(19)5-6-16(20)21/h3-4,11H,5-10H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4413 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -2.49568	SlogP: 0.48214	Reactive groups: 0

Topological Properties
Globularity: 0.0337183	Sterimol/B1: 3.19213	Sterimol/B2: 3.52202	Sterimol/B3: 3.94179
Sterimol/B4: 4.59425	Sterimol/L: 18.1092

Surface and Volume Properties
Accessible surface: 545.512	Positive charged surface: 356.334	Negative charged surface: 189.178	Volume: 289.875
Hydrophobic surface: 404.452	Hydrophilic surface: 141.06

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01990456
IFLAB-ZINC02457344