MMsINC Database Search


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MMsINC code: MMs01767436

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H18FN3O/c1-11(2)16(17-20-14-5-3-4-6-15(14)21-17)22-18(23)12-7-9-13(19)10-8-12/h3-11,16H,1-2H3,(H,20,21)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.926 kcal/mol

Physical Properties
Molecular Weight: 311.36 g/mol	logS: -4.57616	SlogP: 3.9246	Reactive groups: 0

Topological Properties
Globularity: 0.0383179	Sterimol/B1: 2.2888	Sterimol/B2: 2.77243	Sterimol/B3: 3.35875
Sterimol/B4: 8.12435	Sterimol/L: 16.3298

Surface and Volume Properties
Accessible surface: 554.211	Positive charged surface: 309.499	Negative charged surface: 244.713	Volume: 297.375
Hydrophobic surface: 470.725	Hydrophilic surface: 83.486

Pharmacophoric Properties
Hydrogen bond donors: 3	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.