MMsINC Database Search


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MMsINC code: MMs01990634

Type: Ionized
Formula: C₁₇H₂₃N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccc(cc1)C(C)C)CCC(=O)[O-]

InChI:

InChI=1/C17H24N2O3/c1-13(2)14-3-5-15(6-4-14)18-9-11-19(12-10-18)16(20)7-8-17(21)22/h3-6,13H,7-12H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3113 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -3.0522	SlogP: 0.9887	Reactive groups: 0

Topological Properties
Globularity: 0.037981	Sterimol/B1: 2.45745	Sterimol/B2: 3.59683	Sterimol/B3: 4.31597
Sterimol/B4: 4.56664	Sterimol/L: 19.4315

Surface and Volume Properties
Accessible surface: 578.354	Positive charged surface: 394.307	Negative charged surface: 184.047	Volume: 309.5
Hydrophobic surface: 401.61	Hydrophilic surface: 176.744

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:

MMs01990633
IFLAB-ZINC02457525