MMsINC Database Search


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MMsINC code: MMs01479567

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O(CC)c1ccccc1CN1C(=O)C2(NC1=O)CCCCC2

InChI:

InChI=1/C17H22N2O3/c1-2-22-14-9-5-4-8-13(14)12-19-15(20)17(18-16(19)21)10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0959 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.65112	SlogP: 3.1064	Reactive groups: 0

Topological Properties
Globularity: 0.147162	Sterimol/B1: 2.18974	Sterimol/B2: 3.85217	Sterimol/B3: 4.36166
Sterimol/B4: 8.88139	Sterimol/L: 13.0951

Surface and Volume Properties
Accessible surface: 526.291	Positive charged surface: 373.463	Negative charged surface: 152.828	Volume: 295.375
Hydrophobic surface: 438.591	Hydrophilic surface: 87.7

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.