MMsINC Database Search


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MMsINC code: MMs01466055

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O=C1N(CCC(=O)Nc2ccccc2)C(=O)C2C1CCCC2

InChI:

InChI=1/C17H20N2O3/c20-15(18-12-6-2-1-3-7-12)10-11-19-16(21)13-8-4-5-9-14(13)17(19)22/h1-3,6-7,13-14H,4-5,8-11H2,(H,18,20)/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3007 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.1674	SlogP: 2.1904	Reactive groups: 0

Topological Properties
Globularity: 0.0488483	Sterimol/B1: 3.0152	Sterimol/B2: 3.36633	Sterimol/B3: 3.79919
Sterimol/B4: 4.47648	Sterimol/L: 17.4627

Surface and Volume Properties
Accessible surface: 542.923	Positive charged surface: 354.365	Negative charged surface: 188.557	Volume: 291.375
Hydrophobic surface: 442.024	Hydrophilic surface: 100.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.