MMsINC Database Search


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MMsINC code: MMs01153571

Type: Neutral
Formula: C₂₁H₂₂FN₃O₂

SMILES:

Fc1ccc(-n2nc(cc2C(=O)N(CC)CC)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H22FN3O2/c1-4-24(5-2)21(26)20-14-19(15-6-12-18(27-3)13-7-15)23-25(20)17-10-8-16(22)9-11-17/h6-14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.676 kcal/mol

Physical Properties
Molecular Weight: 367.424 g/mol	logS: -5.12681	SlogP: 4.169	Reactive groups: 0

Topological Properties
Globularity: 0.0500173	Sterimol/B1: 2.17379	Sterimol/B2: 2.28267	Sterimol/B3: 4.56702
Sterimol/B4: 9.53231	Sterimol/L: 16.8247

Surface and Volume Properties
Accessible surface: 628.574	Positive charged surface: 397.909	Negative charged surface: 230.665	Volume: 352.25
Hydrophobic surface: 547.499	Hydrophilic surface: 81.075

Pharmacophoric Properties
Hydrogen bond donors: 0	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.