MMsINC Database Search


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MMsINC code: MMs02791293

Type: Ionized
Formula: C₁₆H₁₆NO₂-

SMILES:

O=C([O-])CCc1cc(ccc1)-c1cc(NC)ccc1

InChI:

InChI=1/C16H17NO2/c1-17-15-7-3-6-14(11-15)13-5-2-4-12(10-13)8-9-16(18)19/h2-7,10-11,17H,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)=50.2432 kcal/mol

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

Topological Properties
Globularity: 0.0525089	Sterimol/B1: 2.8063	Sterimol/B2: 3.76332	Sterimol/B3: 4.51125
Sterimol/B4: 4.98223	Sterimol/L: 16.4807

Surface and Volume Properties
Accessible surface: 513.541	Positive charged surface: 316.073	Negative charged surface: 193.391	Volume: 261.875
Hydrophobic surface: 393.312	Hydrophilic surface: 120.229

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:

MMs02791292
PUBCHEM-ZINC01256454