MMsINC Database Search


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MMsINC code: MMs00343302

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

o1cccc1C(=O)NCCNCc1ccccc1

InChI:

InChI=1/C14H16N2O2/c17-14(13-7-4-10-18-13)16-9-8-15-11-12-5-2-1-3-6-12/h1-7,10,15H,8-9,11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6075 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.81742	SlogP: 2.0656	Reactive groups: 0

Topological Properties
Globularity: 0.0419609	Sterimol/B1: 3.17844	Sterimol/B2: 3.60259	Sterimol/B3: 3.70768
Sterimol/B4: 4.16518	Sterimol/L: 18.3

Surface and Volume Properties
Accessible surface: 521.839	Positive charged surface: 312.247	Negative charged surface: 209.593	Volume: 246.875
Hydrophobic surface: 438.577	Hydrophilic surface: 83.262

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

MMs00343303
ASINEX-ZINC04498088