MMsINC Database Search


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MMsINC code: MMs02903158

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

OCCN(CCO)c1cc(NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C17H20N2O3/c20-11-9-19(10-12-21)16-8-4-7-15(13-16)18-17(22)14-5-2-1-3-6-14/h1-8,13,20-21H,9-12H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.543 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -2.8772	SlogP: 1.7299	Reactive groups: 0

Topological Properties
Globularity: 0.0681243	Sterimol/B1: 3.63895	Sterimol/B2: 3.99395	Sterimol/B3: 4.41724
Sterimol/B4: 6.27021	Sterimol/L: 16.4971

Surface and Volume Properties
Accessible surface: 557.553	Positive charged surface: 381.064	Negative charged surface: 176.489	Volume: 297.5
Hydrophobic surface: 421.723	Hydrophilic surface: 135.83

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.