MMsINC Database Search


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MMsINC code: MMs01433231

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(=O)c1ccccc1NC)CC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C18H20N2O3/c1-12-7-6-10-15(13(12)2)20-17(21)11-23-18(22)14-8-4-5-9-16(14)19-3/h4-10,19H,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.576 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.19389	SlogP: 3.14064	Reactive groups: 0

Topological Properties
Globularity: 0.0157263	Sterimol/B1: 2.35306	Sterimol/B2: 3.30683	Sterimol/B3: 4.19834
Sterimol/B4: 5.48825	Sterimol/L: 17.9258

Surface and Volume Properties
Accessible surface: 586.555	Positive charged surface: 387.267	Negative charged surface: 199.287	Volume: 309.125
Hydrophobic surface: 506.981	Hydrophilic surface: 79.574

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

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.