MMsINC Database Search


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MMsINC code: MMs00406799

Type: Ionized
Formula: C₁₃H₁₅N₂O₂-

SMILES:

O=C([O-])C(n1c2c(nc1CCC)cccc2)C

InChI:

InChI=1/C13H16N2O2/c1-3-6-12-14-10-7-4-5-8-11(10)15(12)9(2)13(16)17/h4-5,7-9H,3,6H2,1-2H3,(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.072 kcal/mol

Physical Properties
Molecular Weight: 231.275 g/mol	logS: -2.99137	SlogP: 1.39517	Reactive groups: 0

Topological Properties
Globularity: 0.117833	Sterimol/B1: 3.14394	Sterimol/B2: 4.10717	Sterimol/B3: 4.61016
Sterimol/B4: 5.90951	Sterimol/L: 12.7415

Surface and Volume Properties
Accessible surface: 440.643	Positive charged surface: 258.688	Negative charged surface: 181.955	Volume: 231.75
Hydrophobic surface: 307.386	Hydrophilic surface: 133.257

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:

MMs00406798
ASINEX-ZINC04941882