MMsINC Database Search


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MMsINC code: MMs01524960

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(C)c1ccccc1CNC(=O)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3054 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.24407	SlogP: 2.2866	Reactive groups: 0

Topological Properties
Globularity: 0.127961	Sterimol/B1: 2.26057	Sterimol/B2: 3.20621	Sterimol/B3: 4.91989
Sterimol/B4: 7.13526	Sterimol/L: 14.3261

Surface and Volume Properties
Accessible surface: 492.836	Positive charged surface: 335.688	Negative charged surface: 157.148	Volume: 240.875
Hydrophobic surface: 423.618	Hydrophilic surface: 69.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.