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ENAMINE-ZINC03448507

MMsINC code: MMs01448906

Type: Tautomer
Formula: C₂₅H₂₈N₂O₃

SMILES:

o1cccc1C(N1CCCCC1)CNC(=O)c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C25H28N2O3/c28-25(21-11-13-22(14-12-21)30-19-20-8-3-1-4-9-20)26-18-23(24-10-7-17-29-24)27-15-5-2-6-16-27/h1,3-4,7-14,17,23H,2,5-6,15-16,18-19H2,(H,26,28)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9747 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -5.5208	SlogP: 5.1775	Reactive groups: 0

Topological Properties
Globularity: 0.0519186	Sterimol/B1: 3.6932	Sterimol/B2: 4.37322	Sterimol/B3: 5.01883
Sterimol/B4: 5.44459	Sterimol/L: 21.6793

Surface and Volume Properties
Accessible surface: 729.14	Positive charged surface: 451.685	Negative charged surface: 277.455	Volume: 407.375
Hydrophobic surface: 680.885	Hydrophilic surface: 48.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01448905
ENAMINE-ZINC03448507