MMsINC Database Search


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MMsINC code: MMs01581466

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CC(=O)NCC(=O)NCc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-14-7-9-15(10-8-14)11-19-17(21)12-20-18(22)13-23-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1866 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.02222	SlogP: 2.07282	Reactive groups: 0

Topological Properties
Globularity: 0.0205355	Sterimol/B1: 3.04991	Sterimol/B2: 3.61728	Sterimol/B3: 3.61833
Sterimol/B4: 4.72556	Sterimol/L: 22.1282

Surface and Volume Properties
Accessible surface: 623.924	Positive charged surface: 382.684	Negative charged surface: 241.24	Volume: 310
Hydrophobic surface: 505.963	Hydrophilic surface: 117.961

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