MMsINC Database Search


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MMsINC code: MMs01502908

Type: Neutral
Formula: C₁₉H₃₀N₂O₃

SMILES:

O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)NC(CC)CC

InChI:

InChI=1/C19H30N2O3/c1-6-14(7-2)20-19(23)17(13(4)5)21-18(22)15-11-9-10-12-16(15)24-8-3/h9-14,17H,6-8H2,1-5H3,(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)=85.8548 kcal/mol

Physical Properties
Molecular Weight: 334.46 g/mol	logS: -3.86988	SlogP: 3.1445	Reactive groups: 0

Topological Properties
Globularity: 0.133324	Sterimol/B1: 2.11657	Sterimol/B2: 3.95011	Sterimol/B3: 6.57296
Sterimol/B4: 7.59414	Sterimol/L: 15.94

Surface and Volume Properties
Accessible surface: 630.956	Positive charged surface: 433.889	Negative charged surface: 197.067	Volume: 351.375
Hydrophobic surface: 492.87	Hydrophilic surface: 138.086

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.