MMsINC Database Search


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MMsINC code: MMs00821895

Type: Neutral
Formula: C₂₃H₁₉FN₄

SMILES:

Fc1ccc(cc1)/C(=N/Nc1nc(nc2c1cccc2)-c1ccc(cc1)C)/C

InChI:

InChI=1/C23H19FN4/c1-15-7-9-18(10-8-15)22-25-21-6-4-3-5-20(21)23(26-22)28-27-16(2)17-11-13-19(24)14-12-17/h3-14H,1-2H3,(H,25,26,28)/b27-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.583 kcal/mol

Physical Properties
Molecular Weight: 370.431 g/mol	logS: -7.82843	SlogP: 5.58042	Reactive groups: 0

Topological Properties
Globularity: 0.00472791	Sterimol/B1: 2.10335	Sterimol/B2: 2.24282	Sterimol/B3: 2.51211
Sterimol/B4: 12.1381	Sterimol/L: 16.0665

Surface and Volume Properties
Accessible surface: 650.839	Positive charged surface: 335.519	Negative charged surface: 304.699	Volume: 360
Hydrophobic surface: 596.544	Hydrophilic surface: 54.295

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.