MMsINC Database Search


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MMsINC code: MMs02190435

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(=O)c1nc(ccc1)C(=O)NC(C)c1ccccc1)C(C)C

InChI:

InChI=1/C18H20N2O3/c1-12(2)23-18(22)16-11-7-10-15(20-16)17(21)19-13(3)14-8-5-4-6-9-14/h4-13H,1-3H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2078 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.70997	SlogP: 3.2333	Reactive groups: 0

Topological Properties
Globularity: 0.0912532	Sterimol/B1: 2.26943	Sterimol/B2: 2.87228	Sterimol/B3: 4.87639
Sterimol/B4: 9.00281	Sterimol/L: 13.5865

Surface and Volume Properties
Accessible surface: 589	Positive charged surface: 344.068	Negative charged surface: 244.932	Volume: 312.375
Hydrophobic surface: 441.637	Hydrophilic surface: 147.363

Pharmacophoric Properties
Hydrogen bond donors: 1	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.