MMsINC Database Search


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MMsINC code: MMs00381858

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1ccc(cc1)CN1C(=O)CN=C1Nc1cc(ccc1C)C

InChI:

InChI=1/C18H18FN3O/c1-12-3-4-13(2)16(9-12)21-18-20-10-17(23)22(18)11-14-5-7-15(19)8-6-14/h3-9H,10-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0278 kcal/mol

Physical Properties
Molecular Weight: 311.36 g/mol	logS: -4.65039	SlogP: 3.51924	Reactive groups: 0

Topological Properties
Globularity: 0.179143	Sterimol/B1: 2.91815	Sterimol/B2: 3.82056	Sterimol/B3: 5.3446
Sterimol/B4: 6.39864	Sterimol/L: 14.1489

Surface and Volume Properties
Accessible surface: 545.755	Positive charged surface: 320.604	Negative charged surface: 225.151	Volume: 300.75
Hydrophobic surface: 485.129	Hydrophilic surface: 60.626

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.