MMsINC Database Search


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MMsINC code: MMs00652759

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1nc(c2c(n1)cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6491 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -7.15171	SlogP: 4.5577	Reactive groups: 0

Topological Properties
Globularity: 0.0136576	Sterimol/B1: 2.86295	Sterimol/B2: 3.03953	Sterimol/B3: 4.17863
Sterimol/B4: 7.97551	Sterimol/L: 18.1911

Surface and Volume Properties
Accessible surface: 629.803	Positive charged surface: 373.19	Negative charged surface: 247.823	Volume: 341.375
Hydrophobic surface: 540.424	Hydrophilic surface: 89.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.