MMsINC Database Search


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MMsINC code: MMs00478272

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

OCCNc1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C17H16N2O/c20-11-10-18-17-12-16(13-6-2-1-3-7-13)19-15-9-5-4-8-14(15)17/h1-9,12,20H,10-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2812 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.96252	SlogP: 3.306	Reactive groups: 0

Topological Properties
Globularity: 0.0142687	Sterimol/B1: 2.55971	Sterimol/B2: 2.76217	Sterimol/B3: 4.57438
Sterimol/B4: 7.73928	Sterimol/L: 13.9201

Surface and Volume Properties
Accessible surface: 516.767	Positive charged surface: 306.356	Negative charged surface: 199.339	Volume: 267.625
Hydrophobic surface: 435.201	Hydrophilic surface: 81.566

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.