MMsINC Database Search


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MMsINC code: MMs01837642

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C1N(CC=C)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C13H14N2O2/c1-2-8-15-12(16)11(14-13(15)17)9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,14,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6253 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.36009	SlogP: 1.33547	Reactive groups: 0

Topological Properties
Globularity: 0.0593208	Sterimol/B1: 2.35574	Sterimol/B2: 3.53102	Sterimol/B3: 4.14964
Sterimol/B4: 4.35797	Sterimol/L: 14.8324

Surface and Volume Properties
Accessible surface: 453.389	Positive charged surface: 262.129	Negative charged surface: 191.26	Volume: 225.875
Hydrophobic surface: 303.258	Hydrophilic surface: 150.131

Pharmacophoric Properties
Hydrogen bond donors: 1	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.