MMsINC Database Search


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MMsINC code: MMs01959253

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1ccccc1C(=O)N(Cc1[nH]c2c(n1)cccc2)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=233.751 kcal/mol

Physical Properties
Molecular Weight: 311.36 g/mol	logS: -4.39384	SlogP: 4.0192	Reactive groups: 0

Topological Properties
Globularity: 0.220146	Sterimol/B1: 2.46814	Sterimol/B2: 3.75011	Sterimol/B3: 4.59231
Sterimol/B4: 7.55019	Sterimol/L: 12.712

Surface and Volume Properties
Accessible surface: 527.728	Positive charged surface: 304.615	Negative charged surface: 223.113	Volume: 291.375
Hydrophobic surface: 432.694	Hydrophilic surface: 95.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.