MMsINC Database Search


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MMsINC code: MMs00338816

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O(CC)c1ccc(cc1)C1n2nc(cc2-c2c(N1)cccc2)C

InChI:

InChI=1/C19H19N3O/c1-3-23-15-10-8-14(9-11-15)19-20-17-7-5-4-6-16(17)18-12-13(2)21-22(18)19/h4-12,19-20H,3H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.793 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.39502	SlogP: 4.32512	Reactive groups: 0

Topological Properties
Globularity: 0.180081	Sterimol/B1: 2.56679	Sterimol/B2: 5.43672	Sterimol/B3: 5.67851
Sterimol/B4: 6.69255	Sterimol/L: 14.5763

Surface and Volume Properties
Accessible surface: 572.429	Positive charged surface: 360.903	Negative charged surface: 211.526	Volume: 305.625
Hydrophobic surface: 497.62	Hydrophilic surface: 74.809

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