MMsINC Database Search


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MMsINC code: MMs00905760

Type: Neutral
Formula: C₂₄H₂₂FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc2nc(n(c2cc1)-c1cc(cc(c1)C)C)C

InChI:

InChI=1/C24H22FN3O/c1-15-10-16(2)12-21(11-15)28-17(3)27-22-13-19(6-9-23(22)28)24(29)26-14-18-4-7-20(25)8-5-18/h4-13H,14H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6639 kcal/mol

Physical Properties
Molecular Weight: 387.458 g/mol	logS: -6.67159	SlogP: 5.28626	Reactive groups: 0

Topological Properties
Globularity: 0.0733488	Sterimol/B1: 2.2551	Sterimol/B2: 2.45127	Sterimol/B3: 6.62397
Sterimol/B4: 8.55409	Sterimol/L: 18.1757

Surface and Volume Properties
Accessible surface: 697.95	Positive charged surface: 397.762	Negative charged surface: 300.188	Volume: 381.375
Hydrophobic surface: 624.809	Hydrophilic surface: 73.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.