MMsINC Database Search


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MMsINC code: MMs02107972

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/OC(=O)Nc1ccccc1C)c1ccccc1

InChI:

InChI=1/C22H17N3O3/c1-15-9-5-7-13-18(15)23-22(27)28-24-20-17-12-6-8-14-19(17)25(21(20)26)16-10-3-2-4-11-16/h2-14H,1H3,(H,23,27)/b24-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.392 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -6.10747	SlogP: 4.62612	Reactive groups: 0

Topological Properties
Globularity: 0.0276572	Sterimol/B1: 2.81933	Sterimol/B2: 4.08285	Sterimol/B3: 4.22536
Sterimol/B4: 6.43184	Sterimol/L: 19.5851

Surface and Volume Properties
Accessible surface: 642	Positive charged surface: 345.502	Negative charged surface: 296.497	Volume: 349.875
Hydrophobic surface: 538.412	Hydrophilic surface: 103.588

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.