MMsINC Database Search


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MMsINC code: MMs00583768

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)C(CCC)C

InChI:

InChI=1/C14H20N2O2/c1-4-5-10(2)14(18)16-13-8-6-12(7-9-13)15-11(3)17/h6-10H,4-5H2,1-3H3,(H,15,17)(H,16,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7572 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -3.23776	SlogP: 3.0197	Reactive groups: 0

Topological Properties
Globularity: 0.0323482	Sterimol/B1: 2.44413	Sterimol/B2: 2.72542	Sterimol/B3: 3.47196
Sterimol/B4: 5.34114	Sterimol/L: 17.9084

Surface and Volume Properties
Accessible surface: 515.058	Positive charged surface: 341.32	Negative charged surface: 173.738	Volume: 257.375
Hydrophobic surface: 387.151	Hydrophilic surface: 127.907

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.