MMsINC Database Search


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MMsINC code: MMs00116099

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C15H16N2O2/c1-3-19-13-6-4-12(5-7-13)15(18)17-14-10-11(2)8-9-16-14/h4-10H,3H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1267 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.2595	SlogP: 3.04102	Reactive groups: 0

Topological Properties
Globularity: 0.00693404	Sterimol/B1: 2.4488	Sterimol/B2: 2.5361	Sterimol/B3: 3.26909
Sterimol/B4: 5.46129	Sterimol/L: 17.3023

Surface and Volume Properties
Accessible surface: 511.503	Positive charged surface: 334.201	Negative charged surface: 177.302	Volume: 254.75
Hydrophobic surface: 427.76	Hydrophilic surface: 83.743

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.