MMsINC Database Search


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MMsINC code: MMs03411076

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)C(C)C)ccc1)C(C)C

InChI:

InChI=1/C14H20N2O2/c1-9(2)13(17)15-11-6-5-7-12(8-11)16-14(18)10(3)4/h5-10H,1-4H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6372 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -2.61086	SlogP: 2.8756	Reactive groups: 0

Topological Properties
Globularity: 0.0242594	Sterimol/B1: 2.81696	Sterimol/B2: 3.08993	Sterimol/B3: 4.18116
Sterimol/B4: 4.86951	Sterimol/L: 16.7752

Surface and Volume Properties
Accessible surface: 513.329	Positive charged surface: 341.227	Negative charged surface: 172.101	Volume: 257.375
Hydrophobic surface: 366.068	Hydrophilic surface: 147.261

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.