MMsINC Database Search


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MMsINC code: MMs03001083

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(NCc1ccccc1)CCCCC(=O)NCc1ccccc1

InChI:

InChI=1/C20H24N2O2/c23-19(21-15-17-9-3-1-4-10-17)13-7-8-14-20(24)22-16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.887 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.63886	SlogP: 3.7124	Reactive groups: 0

Topological Properties
Globularity: 0.0255501	Sterimol/B1: 2.84851	Sterimol/B2: 3.61707	Sterimol/B3: 3.62047
Sterimol/B4: 4.50726	Sterimol/L: 23.138

Surface and Volume Properties
Accessible surface: 670.869	Positive charged surface: 431.791	Negative charged surface: 239.078	Volume: 337
Hydrophobic surface: 568.034	Hydrophilic surface: 102.835

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.