MMsINC Database Search


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MMsINC code: MMs00886260

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(NCCc1nc2c(n1CCCCC)cccc2)c1ccccc1

InChI:

InChI=1/C21H25N3O/c1-2-3-9-16-24-19-13-8-7-12-18(19)23-20(24)14-15-22-21(25)17-10-5-4-6-11-17/h4-8,10-13H,2-3,9,14-16H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9574 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -5.06533	SlogP: 4.46537	Reactive groups: 0

Topological Properties
Globularity: 0.0709565	Sterimol/B1: 2.12307	Sterimol/B2: 3.76142	Sterimol/B3: 3.78988
Sterimol/B4: 10.9653	Sterimol/L: 18.1321

Surface and Volume Properties
Accessible surface: 647.372	Positive charged surface: 411.964	Negative charged surface: 235.408	Volume: 351.875
Hydrophobic surface: 557.817	Hydrophilic surface: 89.555

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.