MMsINC Database Search


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MMsINC code: MMs03071991

Type: Ionized
Formula: C₁₆H₁₈NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)CCCC)CC

InChI:

InChI=1/C16H19NO2/c1-3-5-6-11-7-8-15-13(9-11)14(16(18)19)10-12(4-2)17-15/h7-10H,3-6H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.24 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -4.73801	SlogP: 2.50324	Reactive groups: 0

Topological Properties
Globularity: 0.0747824	Sterimol/B1: 2.09202	Sterimol/B2: 4.56086	Sterimol/B3: 4.63028
Sterimol/B4: 5.38572	Sterimol/L: 16.2183

Surface and Volume Properties
Accessible surface: 515.224	Positive charged surface: 320.742	Negative charged surface: 189.593	Volume: 263.375
Hydrophobic surface: 376.59	Hydrophilic surface: 138.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03071990
PUBCHEM-ZINC03757427