MMsINC Database Search


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MMsINC code: MMs02299887

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

OC=1C(=O)C=CN(CCc2c3c([nH]c2)cccc3)C=1C

InChI:

InChI=1/C16H16N2O2/c1-11-16(20)15(19)7-9-18(11)8-6-12-10-17-14-5-3-2-4-13(12)14/h2-5,7,9-10,17,20H,6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6133 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -2.61327	SlogP: 2.89827	Reactive groups: 1

Topological Properties
Globularity: 0.0261405	Sterimol/B1: 2.54102	Sterimol/B2: 2.72685	Sterimol/B3: 3.02385
Sterimol/B4: 6.64129	Sterimol/L: 15.0578

Surface and Volume Properties
Accessible surface: 483.015	Positive charged surface: 275.938	Negative charged surface: 202.764	Volume: 262.75
Hydrophobic surface: 347.581	Hydrophilic surface: 135.434

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

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Ions/Tautomers related molecules: no related molecules available.