MMsINC Database Search


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MMsINC code: MMs00733318

Type: Neutral
Formula: C₁₇H₂₅NO₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C17H25NO2/c1-3-4-13-20-16-7-5-15(6-8-16)17(19)18-11-9-14(2)10-12-18/h5-8,14H,3-4,9-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9613 kcal/mol

Physical Properties
Molecular Weight: 275.392 g/mol	logS: -3.78897	SlogP: 3.7376	Reactive groups: 0

Topological Properties
Globularity: 0.0490206	Sterimol/B1: 3.02064	Sterimol/B2: 3.53542	Sterimol/B3: 4.38816
Sterimol/B4: 5.36379	Sterimol/L: 18.6737

Surface and Volume Properties
Accessible surface: 569.197	Positive charged surface: 412.383	Negative charged surface: 156.813	Volume: 292.125
Hydrophobic surface: 484.463	Hydrophilic surface: 84.734

Pharmacophoric Properties
Hydrogen bond donors: 0	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.