MMsINC Database Search


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MMsINC code: MMs02672818

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O(CC)c1ccc(NC(=O)C)cc1N

InChI:

InChI=1/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7234 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.6928	SlogP: 1.6259	Reactive groups: 0

Topological Properties
Globularity: 0.0209846	Sterimol/B1: 2.50212	Sterimol/B2: 2.51836	Sterimol/B3: 2.58931
Sterimol/B4: 5.6708	Sterimol/L: 13.8296

Surface and Volume Properties
Accessible surface: 423.556	Positive charged surface: 296.104	Negative charged surface: 127.452	Volume: 193.625
Hydrophobic surface: 287.565	Hydrophilic surface: 135.991

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.