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MMsINC code: MMs00991681

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

O1CCN(CC1)CCNC(=O)Cn1cccc1C(=O)c1ccccc1C

InChI:

InChI=1/C20H25N3O3/c1-16-5-2-3-6-17(16)20(25)18-7-4-9-23(18)15-19(24)21-8-10-22-11-13-26-14-12-22/h2-7,9H,8,10-15H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2137 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -2.7837	SlogP: 1.74232	Reactive groups: 0

Topological Properties
Globularity: 0.082478	Sterimol/B1: 2.48506	Sterimol/B2: 3.29383	Sterimol/B3: 5.42899
Sterimol/B4: 7.18854	Sterimol/L: 17.7721

Surface and Volume Properties
Accessible surface: 645.273	Positive charged surface: 458.907	Negative charged surface: 186.367	Volume: 354.5
Hydrophobic surface: 556.102	Hydrophilic surface: 89.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00991682
CHEMDIV-ZINC05143100