MMsINC Database Search


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MMsINC code: MMs01675857

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(c1ccc(cc1)C(=O)NC(C)c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C22H19N3O2/c1-15(21-24-19-9-5-6-10-20(19)25-21)23-22(26)16-11-13-18(14-12-16)27-17-7-3-2-4-8-17/h2-15H,1H3,(H,23,26)(H,24,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0233 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.66035	SlogP: 4.9417	Reactive groups: 0

Topological Properties
Globularity: 0.052623	Sterimol/B1: 2.29487	Sterimol/B2: 3.03536	Sterimol/B3: 4.77106
Sterimol/B4: 8.33866	Sterimol/L: 19.6031

Surface and Volume Properties
Accessible surface: 652.703	Positive charged surface: 368.069	Negative charged surface: 284.634	Volume: 348.375
Hydrophobic surface: 561.008	Hydrophilic surface: 91.695

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.