MMsINC Database Search


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MMsINC code: MMs00117959

Type: Ionized
Formula: C₁₄H₁₅N₂O₃-

SMILES:

O=C(n1c2c(nc1CC)cccc2)CCCC(=O)[O-]

InChI:

InChI=1/C14H16N2O3/c1-2-12-15-10-6-3-4-7-11(10)16(12)13(17)8-5-9-14(18)19/h3-4,6-7H,2,5,8-9H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9157 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -2.50186	SlogP: 1.15907	Reactive groups: 0

Topological Properties
Globularity: 0.0440406	Sterimol/B1: 2.11075	Sterimol/B2: 2.56523	Sterimol/B3: 3.47902
Sterimol/B4: 9.188	Sterimol/L: 14.2375

Surface and Volume Properties
Accessible surface: 488.534	Positive charged surface: 290.957	Negative charged surface: 197.577	Volume: 246.625
Hydrophobic surface: 328.607	Hydrophilic surface: 159.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00117958
ASINEX-ZINC00319662