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MMsINC code: MMs02855750

Type: Neutral
Formula: C₂₄H₂₇FN₂O₃

SMILES:

Fc1cc2OC(CCCN3CCN(CC3)c3ccccc3OC)=C(C)C(=O)c2cc1

InChI:

InChI=1/C24H27FN2O3/c1-17-21(30-23-16-18(25)9-10-19(23)24(17)28)8-5-11-26-12-14-27(15-13-26)20-6-3-4-7-22(20)29-2/h3-4,6-7,9-10,16H,5,8,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.192 kcal/mol

Physical Properties
Molecular Weight: 410.489 g/mol	logS: -4.99507	SlogP: 4.2858	Reactive groups: 1

Topological Properties
Globularity: 0.0725648	Sterimol/B1: 2.38196	Sterimol/B2: 3.16517	Sterimol/B3: 5.51711
Sterimol/B4: 7.96319	Sterimol/L: 19.6994

Surface and Volume Properties
Accessible surface: 707.401	Positive charged surface: 483.432	Negative charged surface: 223.968	Volume: 396.375
Hydrophobic surface: 654.557	Hydrophilic surface: 52.844

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02855751
PUBCHEM-ZINC02020366