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CHEMDIV-ZINC06553765

MMsINC code: MMs00998914

Type: Tautomer
Formula: C₂₆H₂₇FN₂O₂

SMILES:

Fc1ccccc1NC(=O)C1C(C2C(N=C1C)=CC(CC2=O)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C26H27FN2O2/c1-15-9-11-17(12-10-15)23-22(25(31)29-19-8-6-5-7-18(19)27)16(2)28-20-13-26(3,4)14-21(30)24(20)23/h5-13,22-24H,14H2,1-4H3,(H,29,31)/t22-,23+,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.804 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.512 g/mol	logS: -6.00092	SlogP: 5.44622	Reactive groups: 0

Topological Properties
Globularity: 0.137944	Sterimol/B1: 1.97025	Sterimol/B2: 3.70139	Sterimol/B3: 4.79675
Sterimol/B4: 11.3005	Sterimol/L: 16.6378

Surface and Volume Properties
Accessible surface: 682.342	Positive charged surface: 411.725	Negative charged surface: 270.617	Volume: 407.75
Hydrophobic surface: 596.12	Hydrophilic surface: 86.222

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

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:

MMs00998912
CHEMDIV-ZINC06553765