MMsINC Database Search


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MMsINC code: MMs02366702

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C)c1cc2c(cc1OC)ccnc2Nc1ccccc1

InChI:

InChI=1/C17H16N2O2/c1-20-15-10-12-8-9-18-17(14(12)11-16(15)21-2)19-13-6-4-3-5-7-13/h3-11H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.939 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.03696	SlogP: 3.9956	Reactive groups: 0

Topological Properties
Globularity: 0.0220742	Sterimol/B1: 2.68144	Sterimol/B2: 2.81327	Sterimol/B3: 4.39569
Sterimol/B4: 6.81953	Sterimol/L: 16.3819

Surface and Volume Properties
Accessible surface: 523.504	Positive charged surface: 369.965	Negative charged surface: 142.725	Volume: 274
Hydrophobic surface: 485.256	Hydrophilic surface: 38.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.