MMsINC Database Search


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MMsINC code: MMs01750203

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O(CC)c1cc2cc(ncc2cc1OCC)NC

InChI:

InChI=1/C14H18N2O2/c1-4-17-12-6-10-8-14(15-3)16-9-11(10)7-13(12)18-5-2/h6-9H,4-5H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.214 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.86752	SlogP: 3.0739	Reactive groups: 0

Topological Properties
Globularity: 0.0198923	Sterimol/B1: 2.37613	Sterimol/B2: 2.38246	Sterimol/B3: 2.4761
Sterimol/B4: 9.21684	Sterimol/L: 14.8173

Surface and Volume Properties
Accessible surface: 511.532	Positive charged surface: 392.132	Negative charged surface: 108.329	Volume: 249.875
Hydrophobic surface: 399.82	Hydrophilic surface: 111.712

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.