MMsINC Database Search


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MMsINC code: MMs02331094

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

OCCN(CCO)c1cc(NC(=O)c2ccccc2)c(cc1)C

InChI:

InChI=1/C18H22N2O3/c1-14-7-8-16(20(9-11-21)10-12-22)13-17(14)19-18(23)15-5-3-2-4-6-15/h2-8,13,21-22H,9-12H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.939 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.03767	SlogP: 2.03832	Reactive groups: 0

Topological Properties
Globularity: 0.087172	Sterimol/B1: 2.36694	Sterimol/B2: 4.18388	Sterimol/B3: 4.38656
Sterimol/B4: 8.58993	Sterimol/L: 16.1165

Surface and Volume Properties
Accessible surface: 577.972	Positive charged surface: 398.177	Negative charged surface: 179.794	Volume: 315.625
Hydrophobic surface: 454.54	Hydrophilic surface: 123.432

Pharmacophoric Properties
Hydrogen bond donors: 3	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.