MMsINC Database Search


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MMsINC code: MMs01618523

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C)c1ccc(NC(=O)CN(C(=O)c2ccc(cc2)C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.221 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.94575	SlogP: 2.71432	Reactive groups: 0

Topological Properties
Globularity: 0.0483291	Sterimol/B1: 2.38872	Sterimol/B2: 3.38932	Sterimol/B3: 4.22007
Sterimol/B4: 6.63735	Sterimol/L: 18.8947

Surface and Volume Properties
Accessible surface: 588.414	Positive charged surface: 395.878	Negative charged surface: 192.536	Volume: 307.625
Hydrophobic surface: 504.05	Hydrophilic surface: 84.364

Pharmacophoric Properties
Hydrogen bond donors: 1	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.