MMsINC Database Search


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MMsINC code: MMs02666749

Type: Neutral
Formula: C₁₈H₂₅NO₂

SMILES:

O=C(CC(CC(=O)NC1CCCCC1)c1ccccc1)C

InChI:

InChI=1/C18H25NO2/c1-14(20)12-16(15-8-4-2-5-9-15)13-18(21)19-17-10-6-3-7-11-17/h2,4-5,8-9,16-17H,3,6-7,10-13H2,1H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4457 kcal/mol

Physical Properties
Molecular Weight: 287.403 g/mol	logS: -3.04073	SlogP: 3.5883	Reactive groups: 1

Topological Properties
Globularity: 0.0921704	Sterimol/B1: 2.13705	Sterimol/B2: 3.66088	Sterimol/B3: 3.9067
Sterimol/B4: 7.718	Sterimol/L: 16.3548

Surface and Volume Properties
Accessible surface: 569.991	Positive charged surface: 399.622	Negative charged surface: 170.37	Volume: 304.125
Hydrophobic surface: 512.783	Hydrophilic surface: 57.208

Pharmacophoric Properties
Hydrogen bond donors: 1	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.