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MMsINC code: MMs01389422

Type: Tautomer
Formula: C₂₂H₂₈N₂O₃

SMILES:

O1CCN(CC1)CCCNC(=O)COc1ccccc1Cc1ccccc1

InChI:

InChI=1/C22H28N2O3/c25-22(23-11-6-12-24-13-15-26-16-14-24)18-27-21-10-5-4-9-20(21)17-19-7-2-1-3-8-19/h1-5,7-10H,6,11-18H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4288 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -3.8019	SlogP: 2.49467	Reactive groups: 0

Topological Properties
Globularity: 0.0416455	Sterimol/B1: 2.32313	Sterimol/B2: 2.94503	Sterimol/B3: 4.83713
Sterimol/B4: 9.35178	Sterimol/L: 19.4284

Surface and Volume Properties
Accessible surface: 689.831	Positive charged surface: 504.671	Negative charged surface: 185.16	Volume: 375.75
Hydrophobic surface: 631.042	Hydrophilic surface: 58.789

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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Parent related molecule:

MMs01389421
ENAMINE-ZINC03350752