MMsINC Database Search


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MMsINC code: MMs01158138

Type: Neutral
Formula: C₂₁H₁₈FN₃O₂

SMILES:

Fc1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3527 kcal/mol

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

Topological Properties
Globularity: 0.103076	Sterimol/B1: 3.17249	Sterimol/B2: 3.95614	Sterimol/B3: 5.12532
Sterimol/B4: 5.45707	Sterimol/L: 16.4677

Surface and Volume Properties
Accessible surface: 607.805	Positive charged surface: 364.376	Negative charged surface: 243.429	Volume: 334
Hydrophobic surface: 500.587	Hydrophilic surface: 107.218

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.