MMsINC Database Search


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MMsINC code: MMs01135989

Type: Neutral
Formula: C₂₁H₁₇F₂N₃O₂

SMILES:

Fc1ccccc1C(=O)N1CC2=C(N=C(NC2=O)Cc2cc(F)ccc2)CC1

InChI:

InChI=1/C21H17F2N3O2/c22-14-5-3-4-13(10-14)11-19-24-18-8-9-26(12-16(18)20(27)25-19)21(28)15-6-1-2-7-17(15)23/h1-7,10H,8-9,11-12H2,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.192 kcal/mol

Physical Properties
Molecular Weight: 381.382 g/mol	logS: -5.25956	SlogP: 2.83577	Reactive groups: 0

Topological Properties
Globularity: 0.107078	Sterimol/B1: 3.74358	Sterimol/B2: 3.86827	Sterimol/B3: 4.53833
Sterimol/B4: 5.67226	Sterimol/L: 16.4488

Surface and Volume Properties
Accessible surface: 609.675	Positive charged surface: 354.958	Negative charged surface: 254.717	Volume: 338.25
Hydrophobic surface: 503.596	Hydrophilic surface: 106.079

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.