MMsINC Database Search


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MMsINC code: MMs00529697

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O(CCOc1ccccc1N)c1ccccc1N

InChI:

InChI=1/C14H16N2O2/c15-11-5-1-3-7-13(11)17-9-10-18-14-8-4-2-6-12(14)16/h1-8H,9-10,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.994 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.72174	SlogP: 2.3088	Reactive groups: 0

Topological Properties
Globularity: 0.0694991	Sterimol/B1: 3.09568	Sterimol/B2: 3.75707	Sterimol/B3: 3.78634
Sterimol/B4: 3.98948	Sterimol/L: 15.9289

Surface and Volume Properties
Accessible surface: 497.416	Positive charged surface: 334.551	Negative charged surface: 162.865	Volume: 243.125
Hydrophobic surface: 382.78	Hydrophilic surface: 114.636

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.