MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03451166

Type: Ionized
Formula: C₁₆H₁₇N₂O₂-

SMILES:

O=C([O-])C(Cc1ccc(N)cc1)Cc1ccc(N)cc1

InChI:

InChI=1/C16H18N2O2/c17-14-5-1-11(2-6-14)9-13(16(19)20)10-12-3-7-15(18)8-4-12/h1-8,13H,9-10,17-18H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2182 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -2.70381	SlogP: 1.00224	Reactive groups: 0

Topological Properties
Globularity: 0.0818695	Sterimol/B1: 3.38106	Sterimol/B2: 3.55449	Sterimol/B3: 3.82946
Sterimol/B4: 5.16697	Sterimol/L: 16.1154

Surface and Volume Properties
Accessible surface: 516.759	Positive charged surface: 312.573	Negative charged surface: 204.185	Volume: 269.875
Hydrophobic surface: 332.558	Hydrophilic surface: 184.201

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03451165
PUBCHEM-ZINC05933245