MMsINC Database Search


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MMsINC code: MMs00489900

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(Nc1nc(NC(=O)c2ccccc2C)ccc1)c1ccccc1C

InChI:

InChI=1/C21H19N3O2/c1-14-8-3-5-10-16(14)20(25)23-18-12-7-13-19(22-18)24-21(26)17-11-6-4-9-15(17)2/h3-13H,1-2H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.545 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.63708	SlogP: 4.20304	Reactive groups: 0

Topological Properties
Globularity: 0.00776792	Sterimol/B1: 2.11605	Sterimol/B2: 2.53402	Sterimol/B3: 3.21423
Sterimol/B4: 9.6174	Sterimol/L: 16.7973

Surface and Volume Properties
Accessible surface: 587.723	Positive charged surface: 348.722	Negative charged surface: 239	Volume: 337.25
Hydrophobic surface: 520.152	Hydrophilic surface: 67.571

Pharmacophoric Properties
Hydrogen bond donors: 2	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.