MMsINC Database Search


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MMsINC code: MMs00747405

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C(NCc1ccc(cc1)C)C(=O)NC(CC)C

InChI:

InChI=1/C14H20N2O2/c1-4-11(3)16-14(18)13(17)15-9-12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H,15,17)(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0469 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -3.03369	SlogP: 1.79232	Reactive groups: 0

Topological Properties
Globularity: 0.0548512	Sterimol/B1: 2.06604	Sterimol/B2: 2.97802	Sterimol/B3: 4.36497
Sterimol/B4: 5.76745	Sterimol/L: 16.7993

Surface and Volume Properties
Accessible surface: 530.745	Positive charged surface: 343.831	Negative charged surface: 186.914	Volume: 260.875
Hydrophobic surface: 394.621	Hydrophilic surface: 136.124

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.