MMsINC Database Search


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MMsINC code: MMs02800653

Type: Neutral
Formula: C₂₁H₂₃FN₄O₂

SMILES:

Fc1cc2ncn(c2cc1)C1CCN(CC1)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C21H23FN4O2/c1-2-28-18-6-4-16(5-7-18)24-21(27)25-11-9-17(10-12-25)26-14-23-19-13-15(22)3-8-20(19)26/h3-8,13-14,17H,2,9-12H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.858 kcal/mol

Physical Properties
Molecular Weight: 382.439 g/mol	logS: -4.6552	SlogP: 4.5386	Reactive groups: 0

Topological Properties
Globularity: 0.0457075	Sterimol/B1: 3.44189	Sterimol/B2: 3.54334	Sterimol/B3: 4.62663
Sterimol/B4: 4.68738	Sterimol/L: 22.3193

Surface and Volume Properties
Accessible surface: 661.686	Positive charged surface: 431.056	Negative charged surface: 230.63	Volume: 361.875
Hydrophobic surface: 568.963	Hydrophilic surface: 92.723

Pharmacophoric Properties
Hydrogen bond donors: 1	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.