MMsINC Database Search


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MMsINC code: MMs00331388

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

OC(c1ccccc1)c1nc2c(n1CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C20H23N3O2/c1-3-22(4-2)18(24)14-23-17-13-9-8-12-16(17)21-20(23)19(25)15-10-6-5-7-11-15/h5-13,19,25H,3-4,14H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4839 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.79033	SlogP: 3.3483	Reactive groups: 0

Topological Properties
Globularity: 0.273202	Sterimol/B1: 2.39607	Sterimol/B2: 5.88541	Sterimol/B3: 6.5317
Sterimol/B4: 7.28333	Sterimol/L: 12.2684

Surface and Volume Properties
Accessible surface: 583.907	Positive charged surface: 349.229	Negative charged surface: 234.679	Volume: 341.5
Hydrophobic surface: 473.698	Hydrophilic surface: 110.209

Pharmacophoric Properties
Hydrogen bond donors: 1	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.