MMsINC Database Search


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MMsINC code: MMs01694479

Type: Neutral
Formula: C₂₁H₂₁FN₄O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CN(C(=O)c1ccc(-n2nccc2)cc1)CC

InChI:

InChI=1/C21H21FN4O2/c1-2-25(15-20(27)23-14-16-4-8-18(22)9-5-16)21(28)17-6-10-19(11-7-17)26-13-3-12-24-26/h3-13H,2,14-15H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4758 kcal/mol

Physical Properties
Molecular Weight: 380.423 g/mol	logS: -4.14159	SlogP: 3.0563	Reactive groups: 0

Topological Properties
Globularity: 0.0613199	Sterimol/B1: 2.32517	Sterimol/B2: 2.48701	Sterimol/B3: 4.31999
Sterimol/B4: 12.4642	Sterimol/L: 15.5713

Surface and Volume Properties
Accessible surface: 649.583	Positive charged surface: 369.853	Negative charged surface: 279.73	Volume: 362.125
Hydrophobic surface: 524.147	Hydrophilic surface: 125.436

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.