MMsINC Database Search


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MMsINC code: MMs00266596

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O1CCCC1CNC(=O)C(=O)NCCCCc1ccccc1

InChI:

InChI=1/C17H24N2O3/c20-16(17(21)19-13-15-10-6-12-22-15)18-11-5-4-9-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2,(H,18,20)(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0313 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.17706	SlogP: 1.42067	Reactive groups: 0

Topological Properties
Globularity: 0.0250835	Sterimol/B1: 3.00304	Sterimol/B2: 3.22157	Sterimol/B3: 3.86609
Sterimol/B4: 4.2334	Sterimol/L: 21.7361

Surface and Volume Properties
Accessible surface: 622.978	Positive charged surface: 441.24	Negative charged surface: 181.738	Volume: 310.25
Hydrophobic surface: 509.633	Hydrophilic surface: 113.345

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

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.