MMsINC Database Search


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MMsINC code: MMs02275719

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O(C(=O)C1NCCc2c1[nH]c1c2cccc1)CC

InChI:

InChI=1/C14H16N2O2/c1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12/h3-6,13,15-16H,2,7-8H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4045 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.48745	SlogP: 2.01327	Reactive groups: 0

Topological Properties
Globularity: 0.0481269	Sterimol/B1: 2.66795	Sterimol/B2: 3.46337	Sterimol/B3: 3.63722
Sterimol/B4: 7.39422	Sterimol/L: 13.7844

Surface and Volume Properties
Accessible surface: 478.489	Positive charged surface: 326.167	Negative charged surface: 147.174	Volume: 241.25
Hydrophobic surface: 379.583	Hydrophilic surface: 98.906

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.