MMsINC Database Search


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MMsINC code: MMs02029113

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C(NCCc1nc2n(c1)C=CC=C2C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H19N3O/c1-15-6-5-13-24-14-17(23-20(15)24)11-12-22-21(25)19-10-4-8-16-7-2-3-9-18(16)19/h2-10,13-14H,11-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0426 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.63897	SlogP: 3.89637	Reactive groups: 0

Topological Properties
Globularity: 0.035863	Sterimol/B1: 2.44585	Sterimol/B2: 2.84794	Sterimol/B3: 5.04374
Sterimol/B4: 6.79452	Sterimol/L: 18.9254

Surface and Volume Properties
Accessible surface: 614.595	Positive charged surface: 357.728	Negative charged surface: 246.509	Volume: 327.875
Hydrophobic surface: 554.978	Hydrophilic surface: 59.617

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.