MMsINC Database Search


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MMsINC code: MMs01155432

Type: Neutral
Formula: C₂₁H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)N1CC2=C(N=C(NC2=O)Cc2ccccc2)CC1

InChI:

InChI=1/C21H18FN3O2/c22-16-8-6-15(7-9-16)21(27)25-11-10-18-17(13-25)20(26)24-19(23-18)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8281 kcal/mol

Physical Properties
Molecular Weight: 363.392 g/mol	logS: -4.96458	SlogP: 2.69667	Reactive groups: 0

Topological Properties
Globularity: 0.0864839	Sterimol/B1: 3.20828	Sterimol/B2: 3.5555	Sterimol/B3: 4.48548
Sterimol/B4: 6.16757	Sterimol/L: 17.0085

Surface and Volume Properties
Accessible surface: 599.513	Positive charged surface: 364.481	Negative charged surface: 235.032	Volume: 335
Hydrophobic surface: 493.565	Hydrophilic surface: 105.948

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.