MMsINC Database Search


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MMsINC code: MMs00991590

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NC

InChI:

InChI=1/C14H14N2O2/c1-15-13(17)10-16-9-5-8-12(16)14(18)11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4759 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.12041	SlogP: 1.7315	Reactive groups: 0

Topological Properties
Globularity: 0.108574	Sterimol/B1: 2.15983	Sterimol/B2: 2.46833	Sterimol/B3: 4.40282
Sterimol/B4: 7.64175	Sterimol/L: 13.8594

Surface and Volume Properties
Accessible surface: 474.23	Positive charged surface: 299.182	Negative charged surface: 175.048	Volume: 240.375
Hydrophobic surface: 385.01	Hydrophilic surface: 89.22

Pharmacophoric Properties
Hydrogen bond donors: 1	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.