MMsINC Database Search


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MMsINC code: MMs02041045

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

O=C1Nc2c(N=C1c1cc(ccc1NC(=O)c1ccccc1)C)cccc2

InChI:

InChI=1/C22H17N3O2/c1-14-11-12-17(24-21(26)15-7-3-2-4-8-15)16(13-14)20-22(27)25-19-10-6-5-9-18(19)23-20/h2-13H,1H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.417 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -6.40326	SlogP: 4.32022	Reactive groups: 0

Topological Properties
Globularity: 0.0843059	Sterimol/B1: 2.35969	Sterimol/B2: 3.64082	Sterimol/B3: 4.07684
Sterimol/B4: 11.7089	Sterimol/L: 14.6794

Surface and Volume Properties
Accessible surface: 615.818	Positive charged surface: 334.216	Negative charged surface: 281.603	Volume: 340.375
Hydrophobic surface: 525.553	Hydrophilic surface: 90.265

Pharmacophoric Properties
Hydrogen bond donors: 2	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.