MMsINC Database Search


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MMsINC code: MMs00455273

Type: Neutral
Formula: C₁₉H₃₀N₂O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)NCCCCC

InChI:

InChI=1/C19H30N2O3/c1-5-7-8-13-20-19(23)17(14(3)4)21-18(22)15-9-11-16(12-10-15)24-6-2/h9-12,14,17H,5-8,13H2,1-4H3,(H,20,23)(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4465 kcal/mol

Physical Properties
Molecular Weight: 334.46 g/mol	logS: -4.37134	SlogP: 3.1461	Reactive groups: 0

Topological Properties
Globularity: 0.0314712	Sterimol/B1: 2.49291	Sterimol/B2: 3.44063	Sterimol/B3: 3.55272
Sterimol/B4: 8.08223	Sterimol/L: 21.7447

Surface and Volume Properties
Accessible surface: 673.658	Positive charged surface: 471.697	Negative charged surface: 201.96	Volume: 354.875
Hydrophobic surface: 522.472	Hydrophilic surface: 151.186

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.