MMsINC Database Search


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MMsINC code: MMs03127075

Type: Neutral
Formula: C₂₄H₂₄FN₃O₃

SMILES:

Fc1ccc(-n2nc(cc2C(=O)N2CCC(CC2)C(OCC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C24H24FN3O3/c1-2-31-24(30)18-12-14-27(15-13-18)23(29)22-16-21(17-6-4-3-5-7-17)26-28(22)20-10-8-19(25)9-11-20/h3-11,16,18H,2,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5609 kcal/mol

Physical Properties
Molecular Weight: 421.472 g/mol	logS: -5.46625	SlogP: 4.0937	Reactive groups: 0

Topological Properties
Globularity: 0.0912883	Sterimol/B1: 2.08852	Sterimol/B2: 5.49367	Sterimol/B3: 6.15308
Sterimol/B4: 9.72962	Sterimol/L: 16.8742

Surface and Volume Properties
Accessible surface: 717.824	Positive charged surface: 435.862	Negative charged surface: 281.962	Volume: 397.25
Hydrophobic surface: 621.041	Hydrophilic surface: 96.783

Pharmacophoric Properties
Hydrogen bond donors: 0	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.