MMsINC Database Search


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MMsINC code: MMs03158593

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C(Nc1ccc(cc1)C)c1[nH]c2c(cc(cc2)C)c1

InChI:

InChI=1/C17H16N2O/c1-11-3-6-14(7-4-11)18-17(20)16-10-13-9-12(2)5-8-15(13)19-16/h3-10,19H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2025 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.74553	SlogP: 4.03704	Reactive groups: 0

Topological Properties
Globularity: 0.0113779	Sterimol/B1: 2.54201	Sterimol/B2: 2.65294	Sterimol/B3: 3.33216
Sterimol/B4: 4.53663	Sterimol/L: 18.0112

Surface and Volume Properties
Accessible surface: 526.363	Positive charged surface: 298.97	Negative charged surface: 222.173	Volume: 266.375
Hydrophobic surface: 459.661	Hydrophilic surface: 66.702

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.