MMsINC Database Search


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MMsINC code: MMs00766187

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0658 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -3.23776	SlogP: 3.1638	Reactive groups: 0

Topological Properties
Globularity: 0.0181469	Sterimol/B1: 2.54956	Sterimol/B2: 3.42153	Sterimol/B3: 3.52831
Sterimol/B4: 4.67925	Sterimol/L: 19.2469

Surface and Volume Properties
Accessible surface: 530.307	Positive charged surface: 374.816	Negative charged surface: 155.491	Volume: 260.375
Hydrophobic surface: 400.463	Hydrophilic surface: 129.844

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.