MMsINC Database Search


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MMsINC code: MMs00942999

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CN1N=C(CCC1=O)c1ccc(cc1)C

InChI:

InChI=1/C20H20FN3O2/c1-14-2-6-16(7-3-14)18-10-11-20(26)24(23-18)13-19(25)22-12-15-4-8-17(21)9-5-15/h2-9H,10-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0992 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -4.58511	SlogP: 3.04342	Reactive groups: 0

Topological Properties
Globularity: 0.0232938	Sterimol/B1: 2.37451	Sterimol/B2: 3.06204	Sterimol/B3: 3.38692
Sterimol/B4: 8.77515	Sterimol/L: 19.5832

Surface and Volume Properties
Accessible surface: 636.984	Positive charged surface: 377.899	Negative charged surface: 259.085	Volume: 337.125
Hydrophobic surface: 540.126	Hydrophilic surface: 96.858

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.