MMsINC Database Search


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MMsINC code: MMs00188091

Type: Neutral
Formula: C₂₂H₁₅N₃O₂

SMILES:

o1c2c(cc1C(=O)Nc1cc(ccc1)-c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C22H15N3O2/c26-22(20-13-14-6-1-4-11-19(14)27-20)23-16-8-5-7-15(12-16)21-24-17-9-2-3-10-18(17)25-21/h1-13H,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0231 kcal/mol

Physical Properties
Molecular Weight: 353.381 g/mol	logS: -8.05848	SlogP: 5.2284	Reactive groups: 0

Topological Properties
Globularity: 0.0114621	Sterimol/B1: 2.85367	Sterimol/B2: 2.99479	Sterimol/B3: 3.73801
Sterimol/B4: 8.20456	Sterimol/L: 19.6224

Surface and Volume Properties
Accessible surface: 625.205	Positive charged surface: 344.666	Negative charged surface: 274.76	Volume: 331.625
Hydrophobic surface: 538.191	Hydrophilic surface: 87.014

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.