MMsINC Database Search


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MMsINC code: MMs00331389

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1465 kcal/mol

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

Topological Properties
Globularity: 0.142576	Sterimol/B1: 2.11128	Sterimol/B2: 2.6947	Sterimol/B3: 5.15729
Sterimol/B4: 10.5331	Sterimol/L: 15.0822

Surface and Volume Properties
Accessible surface: 600.111	Positive charged surface: 354.047	Negative charged surface: 246.064	Volume: 341.75
Hydrophobic surface: 483.703	Hydrophilic surface: 116.408

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.