MMsINC Database Search


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MMsINC code: MMs01000632

Type: Ionized
Formula: C₁₄H₁₇N₂O₂-

SMILES:

O=C([O-])C(n1c2c(nc1CCCC)cccc2)C

InChI:

InChI=1/C14H18N2O2/c1-3-4-9-13-15-11-7-5-6-8-12(11)16(13)10(2)14(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8201 kcal/mol

Physical Properties
Molecular Weight: 245.302 g/mol	logS: -3.50659	SlogP: 1.78527	Reactive groups: 0

Topological Properties
Globularity: 0.111384	Sterimol/B1: 2.41324	Sterimol/B2: 4.52807	Sterimol/B3: 5.24572
Sterimol/B4: 5.58388	Sterimol/L: 14.1361

Surface and Volume Properties
Accessible surface: 476.864	Positive charged surface: 287.534	Negative charged surface: 189.33	Volume: 248.875
Hydrophobic surface: 339.052	Hydrophilic surface: 137.812

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:

MMs01000631
CHEMDIV-ZINC06721110