MMsINC Database Search


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MMsINC code: MMs02886397

Type: Neutral
Formula: C₁₇H₂₅NO₂

SMILES:

O(C(=O)c1ccccc1N)CCC(CCC=C(C)C)C

InChI:

InChI=1/C17H25NO2/c1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18/h4-5,7,9-10,14H,6,8,11-12,18H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8788 kcal/mol

Physical Properties
Molecular Weight: 275.392 g/mol	logS: -4.90077	SlogP: 4.1982	Reactive groups: 0

Topological Properties
Globularity: 0.0406385	Sterimol/B1: 2.2988	Sterimol/B2: 2.39644	Sterimol/B3: 5.41691
Sterimol/B4: 6.27781	Sterimol/L: 19.1345

Surface and Volume Properties
Accessible surface: 589.784	Positive charged surface: 406.06	Negative charged surface: 183.724	Volume: 299.375
Hydrophobic surface: 476.537	Hydrophilic surface: 113.247

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