MMsINC Database Search


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MMsINC code: MMs01124832

Type: Neutral
Formula: C₂₃H₂₃FN₄O₂

SMILES:

Fc1ccc(NC(=O)CCN(C(=O)c2ncc(nc2)C)CCc2ccccc2)cc1

InChI:

InChI=1/C23H23FN4O2/c1-17-15-26-21(16-25-17)23(30)28(13-11-18-5-3-2-4-6-18)14-12-22(29)27-20-9-7-19(24)8-10-20/h2-10,15-16H,11-14H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.551 kcal/mol

Physical Properties
Molecular Weight: 406.461 g/mol	logS: -3.37775	SlogP: 3.63779	Reactive groups: 0

Topological Properties
Globularity: 0.0488835	Sterimol/B1: 2.37478	Sterimol/B2: 2.70263	Sterimol/B3: 4.31686
Sterimol/B4: 10.5958	Sterimol/L: 18.3916

Surface and Volume Properties
Accessible surface: 702.125	Positive charged surface: 430.732	Negative charged surface: 271.393	Volume: 388.625
Hydrophobic surface: 623.115	Hydrophilic surface: 79.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.