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MMsINC code: MMs01471278

Type: Neutral
Formula: C₂₀H₃₁N₃O₂

SMILES:

Oc1ccccc1N1CCN(CC1)CC(=O)NC1CCCCCCC1

InChI:

InChI=1/C20H31N3O2/c24-19-11-7-6-10-18(19)23-14-12-22(13-15-23)16-20(25)21-17-8-4-2-1-3-5-9-17/h6-7,10-11,17,24H,1-5,8-9,12-16H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.983 kcal/mol

Physical Properties
Molecular Weight: 345.487 g/mol	logS: -3.67122	SlogP: 2.7433	Reactive groups: 0

Topological Properties
Globularity: 0.0645907	Sterimol/B1: 2.3307	Sterimol/B2: 2.39512	Sterimol/B3: 5.40271
Sterimol/B4: 6.09915	Sterimol/L: 18.255

Surface and Volume Properties
Accessible surface: 630.275	Positive charged surface: 474.761	Negative charged surface: 155.514	Volume: 355.25
Hydrophobic surface: 540.055	Hydrophilic surface: 90.22

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01471279
ENAMINE-ZINC03491047