MMsINC Database Search


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MMsINC code: MMs00422917

Type: Neutral
Formula: C₁₈H₂₃FN₄O

SMILES:

Fc1ccc(cc1)C(n1nnc(c1)C(=O)NC1CCCCC1C)C

InChI:

InChI=1/C18H23FN4O/c1-12-5-3-4-6-16(12)20-18(24)17-11-23(22-21-17)13(2)14-7-9-15(19)10-8-14/h7-13,16H,3-6H2,1-2H3,(H,20,24)/t12-,13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0642 kcal/mol

Physical Properties
Molecular Weight: 330.407 g/mol	logS: -3.59724	SlogP: 3.4305	Reactive groups: 0

Topological Properties
Globularity: 0.0793525	Sterimol/B1: 2.70141	Sterimol/B2: 3.32378	Sterimol/B3: 4.0531
Sterimol/B4: 7.00682	Sterimol/L: 15.4511

Surface and Volume Properties
Accessible surface: 588.458	Positive charged surface: 353.083	Negative charged surface: 235.376	Volume: 321.375
Hydrophobic surface: 470.849	Hydrophilic surface: 117.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.