MMsINC Database Search


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MMsINC code: MMs00113253

Type: Ionized
Formula: C₁₅H₁₉N₂O₃-

SMILES:

O=C(Nc1ccc(N2CCCCC2)cc1)CCC(=O)[O-]

InChI:

InChI=1/C15H20N2O3/c18-14(8-9-15(19)20)16-12-4-6-13(7-5-12)17-10-2-1-3-11-17/h4-7H,1-3,8-11H2,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0367 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -2.28866	SlogP: 1.1455	Reactive groups: 0

Topological Properties
Globularity: 0.0298559	Sterimol/B1: 3.06216	Sterimol/B2: 3.33094	Sterimol/B3: 3.54938
Sterimol/B4: 4.82709	Sterimol/L: 18.0134

Surface and Volume Properties
Accessible surface: 527.954	Positive charged surface: 350.922	Negative charged surface: 177.032	Volume: 269.25
Hydrophobic surface: 375.956	Hydrophilic surface: 151.998

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

search links for this molecule:

Parent related molecule:

MMs00113252
ASINEX-ZINC00299672