MMsINC Database Search


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MMsINC code: MMs02075074

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C1N2CCc3cc(NC(=O)C)cc(CC1)c23

InChI:

InChI=1/C13H14N2O2/c1-8(16)14-11-6-9-2-3-12(17)15-5-4-10(7-11)13(9)15/h6-7H,2-5H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1726 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -1.94009	SlogP: 1.48024	Reactive groups: 0

Topological Properties
Globularity: 0.0365572	Sterimol/B1: 2.86159	Sterimol/B2: 2.88282	Sterimol/B3: 4.47746
Sterimol/B4: 4.72871	Sterimol/L: 13.7058

Surface and Volume Properties
Accessible surface: 439.927	Positive charged surface: 299.884	Negative charged surface: 140.043	Volume: 219.875
Hydrophobic surface: 343.589	Hydrophilic surface: 96.338

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.