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ENAMINE-ZINC03571009

MMsINC code: MMs01513758

Type: Tautomer
Formula: C₂₄H₂₅FN₂O₃

SMILES:

Fc1ccc(NC(=O)C(N(Cc2cc(OC)c(OC)cc2)C)c2ccccc2)cc1

InChI:

InChI=1/C24H25FN2O3/c1-27(16-17-9-14-21(29-2)22(15-17)30-3)23(18-7-5-4-6-8-18)24(28)26-20-12-10-19(25)11-13-20/h4-15,23H,16H2,1-3H3,(H,26,28)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.199 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.473 g/mol	logS: -5.4164	SlogP: 5.0166	Reactive groups: 0

Topological Properties
Globularity: 0.156836	Sterimol/B1: 3.64487	Sterimol/B2: 4.11636	Sterimol/B3: 5.49543
Sterimol/B4: 8.79398	Sterimol/L: 15.4804

Surface and Volume Properties
Accessible surface: 693.218	Positive charged surface: 469.621	Negative charged surface: 223.596	Volume: 397.875
Hydrophobic surface: 653.321	Hydrophilic surface: 39.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01513757
ENAMINE-ZINC03571009