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MMsINC code: MMs01990412

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

OC(=O)CCCC(=O)N1CCN(CC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H24N2O3/c24-20(7-4-8-21(25)26)23-15-13-22(14-16-23)19-11-9-18(10-12-19)17-5-2-1-3-6-17/h1-3,5-6,9-12H,4,7-8,13-16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.661 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.91554	SlogP: 3.2571	Reactive groups: 0

Topological Properties
Globularity: 0.046947	Sterimol/B1: 2.59212	Sterimol/B2: 3.2618	Sterimol/B3: 5.03976
Sterimol/B4: 5.07915	Sterimol/L: 21.8672

Surface and Volume Properties
Accessible surface: 638.143	Positive charged surface: 397.821	Negative charged surface: 229.251	Volume: 349.875
Hydrophobic surface: 496.468	Hydrophilic surface: 141.675

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

MMs01990413
IFLAB-ZINC02457292