MMsINC Database Search


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MMsINC code: MMs02866600

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)NCC(CC(=O)N)c1ccccc1

InChI:

InChI=1/C18H20N2O3/c19-17(21)11-16(15-9-5-2-6-10-15)12-20-18(22)23-13-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H2,19,21)(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7031 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.47224	SlogP: 2.8384	Reactive groups: 0

Topological Properties
Globularity: 0.0643743	Sterimol/B1: 3.29309	Sterimol/B2: 4.23224	Sterimol/B3: 4.37688
Sterimol/B4: 5.03768	Sterimol/L: 18.2615

Surface and Volume Properties
Accessible surface: 601.271	Positive charged surface: 371.426	Negative charged surface: 229.845	Volume: 307
Hydrophobic surface: 441.437	Hydrophilic surface: 159.834

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