MMsINC Database Search


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MMsINC code: MMs01070274

Type: Neutral
Formula: C₂₃H₂₁FN₄O

SMILES:

Fc1ccc(cc1)CNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C23H21FN4O/c1-14-4-10-19(11-5-14)28-22-21(16(3)27-28)20(12-15(2)26-22)23(29)25-13-17-6-8-18(24)9-7-17/h4-12H,13H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6302 kcal/mol

Physical Properties
Molecular Weight: 388.446 g/mol	logS: -6.6741	SlogP: 4.68126	Reactive groups: 0

Topological Properties
Globularity: 0.0474204	Sterimol/B1: 3.68494	Sterimol/B2: 4.27886	Sterimol/B3: 5.08369
Sterimol/B4: 6.02586	Sterimol/L: 20.3675

Surface and Volume Properties
Accessible surface: 681.98	Positive charged surface: 396.638	Negative charged surface: 279.644	Volume: 375
Hydrophobic surface: 635.444	Hydrophilic surface: 46.536

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.