MMsINC Database Search


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MMsINC code: MMs00575998

Type: Neutral
Formula: C₁₉H₁₆FN₃O

SMILES:

Fc1cc2CCC(N(c2cc1)C(=O)c1cc2nccnc2cc1)C

InChI:

InChI=1/C19H16FN3O/c1-12-2-3-13-10-15(20)5-7-18(13)23(12)19(24)14-4-6-16-17(11-14)22-9-8-21-16/h4-12H,2-3H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.897 kcal/mol

Physical Properties
Molecular Weight: 321.355 g/mol	logS: -3.55591	SlogP: 3.75037	Reactive groups: 0

Topological Properties
Globularity: 0.0642707	Sterimol/B1: 2.08942	Sterimol/B2: 3.03913	Sterimol/B3: 3.26202
Sterimol/B4: 9.05124	Sterimol/L: 14.2411

Surface and Volume Properties
Accessible surface: 513.178	Positive charged surface: 335.849	Negative charged surface: 177.33	Volume: 292.75
Hydrophobic surface: 431.314	Hydrophilic surface: 81.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.