MMsINC Database Search


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MMsINC code: MMs00870947

Type: Neutral
Formula: C₂₁H₁₈FN₃O₂

SMILES:

Fc1ccc(N2C3=NC(=O)N(CCCC)C(=O)C3=Cc3c2cccc3)cc1

InChI:

InChI=1/C21H18FN3O2/c1-2-3-12-24-20(26)17-13-14-6-4-5-7-18(14)25(19(17)23-21(24)27)16-10-8-15(22)9-11-16/h4-11,13H,2-3,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7086 kcal/mol

Physical Properties
Molecular Weight: 363.392 g/mol	logS: -6.03529	SlogP: 4.5216	Reactive groups: 0

Topological Properties
Globularity: 0.0682118	Sterimol/B1: 2.50315	Sterimol/B2: 4.82749	Sterimol/B3: 6.01683
Sterimol/B4: 6.34866	Sterimol/L: 16.3899

Surface and Volume Properties
Accessible surface: 608.507	Positive charged surface: 354.769	Negative charged surface: 253.738	Volume: 334.625
Hydrophobic surface: 503.423	Hydrophilic surface: 105.084

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: no related molecules available.