MMsINC Database Search


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MMsINC code: MMs02652829

Type: Ionized
Formula: C₁₃H₁₅N₂O₂-

SMILES:

O=C([O-])C(Cn1c2c(nc1CC)cccc2)C

InChI:

InChI=1/C13H16N2O2/c1-3-12-14-10-6-4-5-7-11(10)15(12)8-9(2)13(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2821 kcal/mol

Physical Properties
Molecular Weight: 231.275 g/mol	logS: -2.23263	SlogP: 1.25107	Reactive groups: 0

Topological Properties
Globularity: 0.143532	Sterimol/B1: 2.22982	Sterimol/B2: 2.82374	Sterimol/B3: 3.96879
Sterimol/B4: 7.90902	Sterimol/L: 12.3143

Surface and Volume Properties
Accessible surface: 442.392	Positive charged surface: 259.258	Negative charged surface: 183.133	Volume: 229.75
Hydrophobic surface: 305.69	Hydrophilic surface: 136.702

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:

MMs02652828
PUBCHEM-ZINC00316311