MMsINC Database Search


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MMsINC code: MMs00761267

Type: Ionized
Formula: C₁₆H₁₇N₂O₂+

SMILES:

O=C1N(CC[NH+](C)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C16H16N2O2/c1-17(2)9-10-18-15(19)12-7-3-5-11-6-4-8-13(14(11)12)16(18)20/h3-8H,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6754 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -3.68611	SlogP: 0.5803	Reactive groups: 0

Topological Properties
Globularity: 0.0501869	Sterimol/B1: 2.48973	Sterimol/B2: 3.96662	Sterimol/B3: 4.09314
Sterimol/B4: 5.78329	Sterimol/L: 14.4238

Surface and Volume Properties
Accessible surface: 484.453	Positive charged surface: 334.999	Negative charged surface: 140.578	Volume: 265.75
Hydrophobic surface: 367.949	Hydrophilic surface: 116.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00761266
CHEMBRIDGE-ZINC04071506