MMsINC Database Search


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MMsINC code: MMs00274400

Type: Ionized
Formula: C₁₂H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc(ncc1)N1CC(CCC1)C

InChI:

InChI=1/C12H16N2O2/c1-9-3-2-6-14(8-9)11-7-10(12(15)16)4-5-13-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,16)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3664 kcal/mol

Physical Properties
Molecular Weight: 219.264 g/mol	logS: -1.55118	SlogP: 0.6814	Reactive groups: 0

Topological Properties
Globularity: 0.0613857	Sterimol/B1: 3.15513	Sterimol/B2: 3.15786	Sterimol/B3: 3.23752
Sterimol/B4: 5.83228	Sterimol/L: 13.5245

Surface and Volume Properties
Accessible surface: 436.112	Positive charged surface: 299.327	Negative charged surface: 136.785	Volume: 215
Hydrophobic surface: 303.613	Hydrophilic surface: 132.499

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

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:

MMs00274399
ASINEX-ZINC02527395