MMsINC Database Search


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MMsINC code: MMs01989880

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

OC(=O)c1cc(ccc1)C(=O)N1CCN(CC1)C1CCCCC1

InChI:

InChI=1/C18H24N2O3/c21-17(14-5-4-6-15(13-14)18(22)23)20-11-9-19(10-12-20)16-7-2-1-3-8-16/h4-6,13,16H,1-3,7-12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9735 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -2.91229	SlogP: 2.4753	Reactive groups: 0

Topological Properties
Globularity: 0.129542	Sterimol/B1: 2.55813	Sterimol/B2: 4.26006	Sterimol/B3: 5.06908
Sterimol/B4: 6.02991	Sterimol/L: 15.5676

Surface and Volume Properties
Accessible surface: 566.082	Positive charged surface: 399.018	Negative charged surface: 167.064	Volume: 310
Hydrophobic surface: 433.471	Hydrophilic surface: 132.611

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.