MMsINC Database Search


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MMsINC code: MMs00905089

Type: Neutral
Formula: C₂₄H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CN1N=C(c2c(cccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C24H20FN3O2/c1-16-6-10-18(11-7-16)23-20-4-2-3-5-21(20)24(30)28(27-23)15-22(29)26-14-17-8-12-19(25)13-9-17/h2-13H,14-15H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.687 kcal/mol

Physical Properties
Molecular Weight: 401.441 g/mol	logS: -6.56273	SlogP: 3.92512	Reactive groups: 0

Topological Properties
Globularity: 0.0253578	Sterimol/B1: 2.43574	Sterimol/B2: 2.98771	Sterimol/B3: 3.5156
Sterimol/B4: 10.8333	Sterimol/L: 19.1891

Surface and Volume Properties
Accessible surface: 691.288	Positive charged surface: 389.326	Negative charged surface: 301.962	Volume: 379.625
Hydrophobic surface: 597.44	Hydrophilic surface: 93.848

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.