MMsINC Database Search


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MMsINC code: MMs03646281

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C1N(c2c(cccc2)C(=NC1NCCCC)c1ccccc1)C

InChI:

InChI=1/C20H23N3O/c1-3-4-14-21-19-20(24)23(2)17-13-9-8-12-16(17)18(22-19)15-10-6-5-7-11-15/h5-13,19,21H,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)=118.869 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.48927	SlogP: 3.2162	Reactive groups: 0

Topological Properties
Globularity: 0.246602	Sterimol/B1: 4.1755	Sterimol/B2: 4.29211	Sterimol/B3: 6.09836
Sterimol/B4: 7.47095	Sterimol/L: 15.1212

Surface and Volume Properties
Accessible surface: 591.941	Positive charged surface: 399.51	Negative charged surface: 192.432	Volume: 328.125
Hydrophobic surface: 522.344	Hydrophilic surface: 69.597

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.