MMsINC Database Search


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MMsINC code: MMs00852453

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C(NCCn1c2c(cccc2)cc1)c1ccccc1

InChI:

InChI=1/C17H16N2O/c20-17(15-7-2-1-3-8-15)18-11-13-19-12-10-14-6-4-5-9-16(14)19/h1-10,12H,11,13H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1863 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.50926	SlogP: 3.3377	Reactive groups: 0

Topological Properties
Globularity: 0.0610974	Sterimol/B1: 3.40315	Sterimol/B2: 4.22757	Sterimol/B3: 4.43049
Sterimol/B4: 4.91607	Sterimol/L: 16.8144

Surface and Volume Properties
Accessible surface: 524.892	Positive charged surface: 289.684	Negative charged surface: 229.836	Volume: 270
Hydrophobic surface: 463.453	Hydrophilic surface: 61.439

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.