MMsINC Database Search


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MMsINC code: MMs01987917

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CCC)c1ccc(NCC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H22N2O2/c1-3-12-22-17-10-8-15(9-11-17)19-13-18(21)20-16-6-4-14(2)5-7-16/h4-11,19H,3,12-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2488 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.23105	SlogP: 3.83442	Reactive groups: 0

Topological Properties
Globularity: 0.00950697	Sterimol/B1: 2.56436	Sterimol/B2: 2.64942	Sterimol/B3: 2.69192
Sterimol/B4: 6.05729	Sterimol/L: 21.5945

Surface and Volume Properties
Accessible surface: 608.932	Positive charged surface: 398.33	Negative charged surface: 210.602	Volume: 308.375
Hydrophobic surface: 515.375	Hydrophilic surface: 93.557

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