MMsINC Database Search


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MMsINC code: MMs00583769

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7817 kcal/mol

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

Topological Properties
Globularity: 0.0410447	Sterimol/B1: 2.18918	Sterimol/B2: 2.75272	Sterimol/B3: 3.93555
Sterimol/B4: 5.38268	Sterimol/L: 17.8461

Surface and Volume Properties
Accessible surface: 517.415	Positive charged surface: 341.27	Negative charged surface: 176.145	Volume: 257.125
Hydrophobic surface: 389.26	Hydrophilic surface: 128.155

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.