MMsINC Database Search


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MMsINC code: MMs00381860

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1ccc(cc1)CN1C(=O)CN=C1Nc1ccccc1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6721 kcal/mol

Physical Properties
Molecular Weight: 311.36 g/mol	logS: -4.69169	SlogP: 3.46477	Reactive groups: 0

Topological Properties
Globularity: 0.21362	Sterimol/B1: 2.13774	Sterimol/B2: 2.90395	Sterimol/B3: 6.22246
Sterimol/B4: 7.19486	Sterimol/L: 14.0858

Surface and Volume Properties
Accessible surface: 542.446	Positive charged surface: 316.997	Negative charged surface: 225.449	Volume: 299.625
Hydrophobic surface: 465.364	Hydrophilic surface: 77.082

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.