MMsINC Database Search


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MMsINC code: MMs02432068

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C(N\C(=C/c1ccccc1)\C(=O)NCC)C

InChI:

InChI=1/C13H16N2O2/c1-3-14-13(17)12(15-10(2)16)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,14,17)(H,15,16)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4028 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.60952	SlogP: 1.2997	Reactive groups: 0

Topological Properties
Globularity: 0.0754111	Sterimol/B1: 2.53755	Sterimol/B2: 2.9539	Sterimol/B3: 3.26997
Sterimol/B4: 8.15339	Sterimol/L: 12.9404

Surface and Volume Properties
Accessible surface: 475.305	Positive charged surface: 310.615	Negative charged surface: 164.689	Volume: 234.75
Hydrophobic surface: 391.25	Hydrophilic surface: 84.055

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.