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MMsINC code: MMs02061824

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

O1C=C(OCC(=O)NCC=C)C(=O)C=C1CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H27N3O4/c1-2-8-23-22(27)17-29-21-16-28-19(13-20(21)26)15-25-11-9-24(10-12-25)14-18-6-4-3-5-7-18/h2-7,13,16H,1,8-12,14-15,17H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.588 kcal/mol

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -3.72347	SlogP: 1.714	Reactive groups: 1

Topological Properties
Globularity: 0.0326341	Sterimol/B1: 3.0872	Sterimol/B2: 3.67023	Sterimol/B3: 3.90193
Sterimol/B4: 9.40484	Sterimol/L: 19.3452

Surface and Volume Properties
Accessible surface: 727.95	Positive charged surface: 481.186	Negative charged surface: 246.764	Volume: 387.25
Hydrophobic surface: 541.514	Hydrophilic surface: 186.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02061825
IFLAB-ZINC04583960