MMsINC Database Search


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MMsINC code: MMs01977215

Type: Neutral
Formula: C₁₉H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NC(C)c1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C19H18FN3O/c1-3-12-23-17-7-5-4-6-16(17)22-18(23)13(2)21-19(24)14-8-10-15(20)11-9-14/h3-11,13H,1,12H2,2H3,(H,21,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7019 kcal/mol

Physical Properties
Molecular Weight: 323.371 g/mol	logS: -4.56286	SlogP: 4.2143	Reactive groups: 0

Topological Properties
Globularity: 0.0711307	Sterimol/B1: 2.18558	Sterimol/B2: 3.6059	Sterimol/B3: 5.41391
Sterimol/B4: 7.30853	Sterimol/L: 16.0092

Surface and Volume Properties
Accessible surface: 583.927	Positive charged surface: 307.675	Negative charged surface: 276.252	Volume: 313.375
Hydrophobic surface: 456.454	Hydrophilic surface: 127.473

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.