MMsINC Database Search


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MMsINC code: MMs01513170

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C)c1ccccc1C(=O)NCC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-13(14-8-4-3-5-9-14)20-17(21)12-19-18(22)15-10-6-7-11-16(15)23-2/h3-11,13H,12H2,1-2H3,(H,19,22)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7546 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.84907	SlogP: 2.3979	Reactive groups: 0

Topological Properties
Globularity: 0.0334059	Sterimol/B1: 2.18773	Sterimol/B2: 3.43154	Sterimol/B3: 5.25728
Sterimol/B4: 6.41921	Sterimol/L: 17.9793

Surface and Volume Properties
Accessible surface: 597.06	Positive charged surface: 382.742	Negative charged surface: 214.318	Volume: 308.75
Hydrophobic surface: 492	Hydrophilic surface: 105.06

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.