MMsINC Database Search


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MMsINC code: MMs01271139

Type: Neutral
Formula: C₂₁H₂₀ClFN₄O

SMILES:

Clc1cccc(F)c1CC(=O)Nc1ccc(cc1)-c1n2CCCCCc2nn1

InChI:

InChI=1/C21H20ClFN4O/c22-17-5-4-6-18(23)16(17)13-20(28)24-15-10-8-14(9-11-15)21-26-25-19-7-2-1-3-12-27(19)21/h4-6,8-11H,1-3,7,12-13H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4744 kcal/mol

Physical Properties
Molecular Weight: 398.869 g/mol	logS: -6.24478	SlogP: 4.91154	Reactive groups: 0

Topological Properties
Globularity: 0.0439299	Sterimol/B1: 3.11565	Sterimol/B2: 3.48909	Sterimol/B3: 4.69206
Sterimol/B4: 5.22101	Sterimol/L: 19.3959

Surface and Volume Properties
Accessible surface: 645.012	Positive charged surface: 361.745	Negative charged surface: 283.266	Volume: 358.625
Hydrophobic surface: 569.324	Hydrophilic surface: 75.688

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.