MMsINC Database Search


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MMsINC code: MMs03039878

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

O(C(=O)CC(N)c1ccc(cc1)C(CC)C)CC

InChI:

InChI=1/C15H23NO2/c1-4-11(3)12-6-8-13(9-7-12)14(16)10-15(17)18-5-2/h6-9,11,14H,4-5,10,16H2,1-3H3/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2226 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -3.68668	SlogP: 3.2486	Reactive groups: 1

Topological Properties
Globularity: 0.0566382	Sterimol/B1: 2.44865	Sterimol/B2: 3.19892	Sterimol/B3: 4.09681
Sterimol/B4: 6.12414	Sterimol/L: 17.4469

Surface and Volume Properties
Accessible surface: 536.722	Positive charged surface: 379.42	Negative charged surface: 157.302	Volume: 269.625
Hydrophobic surface: 387.367	Hydrophilic surface: 149.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03039879
PUBCHEM-ZINC03678328