MMsINC Database Search


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MMsINC code: MMs00177507

Type: Neutral
Formula: C₂₀H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)C1n2c3c(nc2NC(C)=C1C(OCC)=O)cccc3

InChI:

InChI=1/C20H18FN3O2/c1-3-26-19(25)17-12(2)22-20-23-15-6-4-5-7-16(15)24(20)18(17)13-8-10-14(21)11-9-13/h4-11,18H,3H2,1-2H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.437 kcal/mol

Physical Properties
Molecular Weight: 351.381 g/mol	logS: -5.63221	SlogP: 4.1229	Reactive groups: 0

Topological Properties
Globularity: 0.142576	Sterimol/B1: 3.93485	Sterimol/B2: 4.80022	Sterimol/B3: 5.69002
Sterimol/B4: 5.99455	Sterimol/L: 15.9384

Surface and Volume Properties
Accessible surface: 580.852	Positive charged surface: 333.174	Negative charged surface: 247.678	Volume: 323.75
Hydrophobic surface: 472.449	Hydrophilic surface: 108.403

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.