MMsINC Database Search


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MMsINC code: MMs01254016

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)NCC(=O)N1CCCC1

InChI:

InChI=1/C15H20N2O3/c1-2-20-13-7-5-12(6-8-13)15(19)16-11-14(18)17-9-3-4-10-17/h5-8H,2-4,9-11H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5673 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.52756	SlogP: 1.4375	Reactive groups: 0

Topological Properties
Globularity: 0.0127668	Sterimol/B1: 2.56567	Sterimol/B2: 2.6917	Sterimol/B3: 2.99484
Sterimol/B4: 5.89732	Sterimol/L: 18.2965

Surface and Volume Properties
Accessible surface: 547.407	Positive charged surface: 381.568	Negative charged surface: 165.839	Volume: 274.875
Hydrophobic surface: 436.75	Hydrophilic surface: 110.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.