MMsINC Database Search


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MMsINC code: MMs01439409

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C(NCCC(=O)NCC1CCCCC1)c1ccccc1

InChI:

InChI=1/C17H24N2O2/c20-16(19-13-14-7-3-1-4-8-14)11-12-18-17(21)15-9-5-2-6-10-15/h2,5-6,9-10,14H,1,3-4,7-8,11-13H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8819 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -3.75987	SlogP: 2.503	Reactive groups: 0

Topological Properties
Globularity: 0.0182101	Sterimol/B1: 2.96261	Sterimol/B2: 3.16533	Sterimol/B3: 3.31021
Sterimol/B4: 5.14992	Sterimol/L: 19.504

Surface and Volume Properties
Accessible surface: 581.56	Positive charged surface: 399.939	Negative charged surface: 181.622	Volume: 300.25
Hydrophobic surface: 495.401	Hydrophilic surface: 86.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.