MMsINC Database Search


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MMsINC code: MMs02526295

Type: Neutral
Formula: C₂₁H₁₈FN₃O

SMILES:

Fc1ccc(cc1)CN1C(Nc2ccc(cc2)C)c2ncccc2C1=O

InChI:

InChI=1/C21H18FN3O/c1-14-4-10-17(11-5-14)24-20-19-18(3-2-12-23-19)21(26)25(20)13-15-6-8-16(22)9-7-15/h2-12,20,24H,13H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1399 kcal/mol

Physical Properties
Molecular Weight: 347.393 g/mol	logS: -4.45053	SlogP: 4.65772	Reactive groups: 0

Topological Properties
Globularity: 0.140303	Sterimol/B1: 3.25709	Sterimol/B2: 4.37273	Sterimol/B3: 5.58649
Sterimol/B4: 7.63404	Sterimol/L: 14.3883

Surface and Volume Properties
Accessible surface: 584.953	Positive charged surface: 335.201	Negative charged surface: 249.752	Volume: 332.25
Hydrophobic surface: 517.594	Hydrophilic surface: 67.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.