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MMsINC code: MMs02715426

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

OC(=O)CCC(=O)Nc1ccc(N2CCN(CC2)c2ccccc2)cc1

InChI:

InChI=1/C20H23N3O3/c24-19(10-11-20(25)26)21-16-6-8-18(9-7-16)23-14-12-22(13-15-23)17-4-2-1-3-5-17/h1-9H,10-15H2,(H,21,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.425 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.14465	SlogP: 2.8165	Reactive groups: 0

Topological Properties
Globularity: 0.0157605	Sterimol/B1: 2.75846	Sterimol/B2: 3.14326	Sterimol/B3: 3.41285
Sterimol/B4: 4.91032	Sterimol/L: 22.3869

Surface and Volume Properties
Accessible surface: 637.988	Positive charged surface: 419.146	Negative charged surface: 218.842	Volume: 341
Hydrophobic surface: 466.262	Hydrophilic surface: 171.726

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02715427
PUBCHEM-ZINC00627259