MMsINC Database Search


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MMsINC code: MMs03639646

Type: Neutral
Formula: C₁₆H₁₅N₂O₂+

SMILES:

OC(=O)C[n+]1c2c([nH]c1Cc1ccccc1)cccc2

InChI:

InChI=1/C16H14N2O2/c19-16(20)11-18-14-9-5-4-8-13(14)17-15(18)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4555 kcal/mol

Physical Properties
Molecular Weight: 267.308 g/mol	logS: -3.30479	SlogP: 2.39717	Reactive groups: 0

Topological Properties
Globularity: 0.148323	Sterimol/B1: 2.24662	Sterimol/B2: 3.78634	Sterimol/B3: 5.17176
Sterimol/B4: 6.19133	Sterimol/L: 12.9993

Surface and Volume Properties
Accessible surface: 473.093	Positive charged surface: 288.649	Negative charged surface: 184.444	Volume: 259.125
Hydrophobic surface: 358.646	Hydrophilic surface: 114.447

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

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Ions/Tautomers related molecules: no related molecules available.