MMsINC Database Search


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MMsINC code: MMs01963021

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

o1c-2c(c(-c3ncccc3)c1Nc1ccccc1)C(=O)N(c1c-2cccc1)C

InChI:

InChI=1/C23H17N3O2/c1-26-18-13-6-5-11-16(18)21-20(23(26)27)19(17-12-7-8-14-24-17)22(28-21)25-15-9-3-2-4-10-15/h2-14,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.592 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -6.66583	SlogP: 5.3422	Reactive groups: 0

Topological Properties
Globularity: 0.0229002	Sterimol/B1: 2.67412	Sterimol/B2: 2.96897	Sterimol/B3: 6.08332
Sterimol/B4: 7.41503	Sterimol/L: 14.8764

Surface and Volume Properties
Accessible surface: 607.157	Positive charged surface: 377.884	Negative charged surface: 229.273	Volume: 348.375
Hydrophobic surface: 554.211	Hydrophilic surface: 52.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.