MMsINC Database Search


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MMsINC code: MMs02643229

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C(Nc1cc(ccc1)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H16N2O/c1-12-5-4-6-14(9-12)19-17(20)10-13-11-18-16-8-3-2-7-15(13)16/h2-9,11,18H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7599 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.18016	SlogP: 3.65749	Reactive groups: 0

Topological Properties
Globularity: 0.0936465	Sterimol/B1: 3.65122	Sterimol/B2: 3.65931	Sterimol/B3: 4.17347
Sterimol/B4: 5.75513	Sterimol/L: 15.5312

Surface and Volume Properties
Accessible surface: 513.763	Positive charged surface: 310.141	Negative charged surface: 200.252	Volume: 268.5
Hydrophobic surface: 432.727	Hydrophilic surface: 81.036

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.