MMsINC Database Search


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MMsINC code: MMs00920360

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

o1nc(cc1C1CC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C14H14N2O2/c17-14(15-9-10-4-2-1-3-5-10)12-8-13(18-16-12)11-6-7-11/h1-5,8,11H,6-7,9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9371 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.71307	SlogP: 2.7484	Reactive groups: 0

Topological Properties
Globularity: 0.0574306	Sterimol/B1: 2.27117	Sterimol/B2: 3.60059	Sterimol/B3: 3.70912
Sterimol/B4: 5.62725	Sterimol/L: 16.0857

Surface and Volume Properties
Accessible surface: 500.801	Positive charged surface: 286.864	Negative charged surface: 213.937	Volume: 241.25
Hydrophobic surface: 372.684	Hydrophilic surface: 128.117

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.