MMsINC Database Search


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MMsINC code: MMs02659756

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O(CC)c1ncc(cc1)-c1ccc(OCC)nc1

InChI:

InChI=1/C14H16N2O2/c1-3-17-13-7-5-11(9-15-13)12-6-8-14(16-10-12)18-4-2/h5-10H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4188 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.67268	SlogP: 2.941	Reactive groups: 0

Topological Properties
Globularity: 0.00858503	Sterimol/B1: 2.37444	Sterimol/B2: 2.37669	Sterimol/B3: 4.04666
Sterimol/B4: 4.18428	Sterimol/L: 18.3307

Surface and Volume Properties
Accessible surface: 507.101	Positive charged surface: 358.463	Negative charged surface: 136.992	Volume: 249.5
Hydrophobic surface: 417.794	Hydrophilic surface: 89.307

Pharmacophoric Properties
Hydrogen bond donors: 0	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.