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MMsINC code: MMs01990639

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

OC(=O)c1cc(ccc1)C(=O)N1CCN(CC1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H24N2O3/c1-15(2)16-6-8-19(9-7-16)22-10-12-23(13-11-22)20(24)17-4-3-5-18(14-17)21(25)26/h3-9,14-15H,10-13H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.959 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.76937	SlogP: 3.4706	Reactive groups: 0

Topological Properties
Globularity: 0.0751687	Sterimol/B1: 2.80704	Sterimol/B2: 4.3868	Sterimol/B3: 5.70159
Sterimol/B4: 5.70251	Sterimol/L: 17.248

Surface and Volume Properties
Accessible surface: 620.772	Positive charged surface: 404.312	Negative charged surface: 216.459	Volume: 348.625
Hydrophobic surface: 443.118	Hydrophilic surface: 177.654

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

MMs01990640
IFLAB-ZINC02457530