MMsINC Database Search


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MMsINC code: MMs01071522

Type: Neutral
Formula: C₂₂H₁₉FN₄O₂

SMILES:

Fc1ccccc1NC(=O)CN1N(C(=O)c2cccnc12)c1cc(ccc1)CC

InChI:

InChI=1/C22H19FN4O2/c1-2-15-7-5-8-16(13-15)27-22(29)17-9-6-12-24-21(17)26(27)14-20(28)25-19-11-4-3-10-18(19)23/h3-13H,2,14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.097 kcal/mol

Physical Properties
Molecular Weight: 390.418 g/mol	logS: -5.53378	SlogP: 3.80357	Reactive groups: 0

Topological Properties
Globularity: 0.182034	Sterimol/B1: 2.88218	Sterimol/B2: 3.31097	Sterimol/B3: 6.04711
Sterimol/B4: 10.1198	Sterimol/L: 14.9854

Surface and Volume Properties
Accessible surface: 654.916	Positive charged surface: 395.687	Negative charged surface: 259.229	Volume: 362.875
Hydrophobic surface: 546.736	Hydrophilic surface: 108.18

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.