MMsINC Database Search


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MMsINC code: MMs02791676

Type: Ionized
Formula: C₁₆H₁₆NO₂-

SMILES:

O=C([O-])CCc1ccc(cc1)-c1cc(NC)ccc1

InChI:

InChI=1/C16H17NO2/c1-17-15-4-2-3-14(11-15)13-8-5-12(6-9-13)7-10-16(18)19/h2-6,8-9,11,17H,7,10H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8214 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -3.78096	SlogP: 2.07777	Reactive groups: 0

Topological Properties
Globularity: 0.041098	Sterimol/B1: 2.52954	Sterimol/B2: 2.70587	Sterimol/B3: 3.75393
Sterimol/B4: 6.12247	Sterimol/L: 16.5723

Surface and Volume Properties
Accessible surface: 516.884	Positive charged surface: 318.829	Negative charged surface: 193.975	Volume: 259.5
Hydrophobic surface: 396.114	Hydrophilic surface: 120.77

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

MMs02791675
PUBCHEM-ZINC01257457