MMsINC Database Search


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MMsINC code: MMs02907967

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)Nc2ncccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C22H17N3O3/c26-20(24-19-12-6-7-13-23-19)18(14-15-8-2-1-3-9-15)25-21(27)16-10-4-5-11-17(16)22(25)28/h1-13,18H,14H2,(H,23,24,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0488 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -4.81365	SlogP: 2.92757	Reactive groups: 0

Topological Properties
Globularity: 0.0756625	Sterimol/B1: 2.87469	Sterimol/B2: 3.28728	Sterimol/B3: 4.38313
Sterimol/B4: 9.77194	Sterimol/L: 15.5103

Surface and Volume Properties
Accessible surface: 616.412	Positive charged surface: 343.531	Negative charged surface: 272.881	Volume: 346.75
Hydrophobic surface: 518.668	Hydrophilic surface: 97.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.