MMsINC Database Search


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MMsINC code: MMs02088150

Type: Neutral
Formula: C₂₁H₁₉FN₄O

SMILES:

Fc1cc(ccc1)C(=O)Nc1cc(ccc1)-c1nnc(N2CCCC2)cc1

InChI:

InChI=1/C21H19FN4O/c22-17-7-3-6-16(13-17)21(27)23-18-8-4-5-15(14-18)19-9-10-20(25-24-19)26-11-1-2-12-26/h3-10,13-14H,1-2,11-12H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.9 kcal/mol

Physical Properties
Molecular Weight: 362.408 g/mol	logS: -5.57076	SlogP: 4.1352	Reactive groups: 0

Topological Properties
Globularity: 0.026043	Sterimol/B1: 2.56337	Sterimol/B2: 3.04676	Sterimol/B3: 3.18776
Sterimol/B4: 9.41562	Sterimol/L: 18.3185

Surface and Volume Properties
Accessible surface: 629.667	Positive charged surface: 364.872	Negative charged surface: 259.388	Volume: 342.5
Hydrophobic surface: 533.624	Hydrophilic surface: 96.043

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.