MMsINC Database Search


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MMsINC code: MMs01221994

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C(NCCC(C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H20N2O2/c1-10(2)8-9-15-14(18)12-4-6-13(7-5-12)16-11(3)17/h4-7,10H,8-9H2,1-3H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9676 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -3.29988	SlogP: 2.4209	Reactive groups: 0

Topological Properties
Globularity: 0.0217589	Sterimol/B1: 2.47205	Sterimol/B2: 2.60454	Sterimol/B3: 3.5542
Sterimol/B4: 5.29479	Sterimol/L: 18.0027

Surface and Volume Properties
Accessible surface: 523.855	Positive charged surface: 341.843	Negative charged surface: 182.012	Volume: 257.125
Hydrophobic surface: 385.072	Hydrophilic surface: 138.783

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.