MMsINC Database Search


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MMsINC code: MMs00915176

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O(C)c1ccccc1CNc1nc2c(n1CCCCC)cccc2

InChI:

InChI=1/C20H25N3O/c1-3-4-9-14-23-18-12-7-6-11-17(18)22-20(23)21-15-16-10-5-8-13-19(16)24-2/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6564 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -5.47449	SlogP: 5.38	Reactive groups: 0

Topological Properties
Globularity: 0.138079	Sterimol/B1: 2.24544	Sterimol/B2: 3.8783	Sterimol/B3: 5.06356
Sterimol/B4: 11.5507	Sterimol/L: 15.6023

Surface and Volume Properties
Accessible surface: 632.813	Positive charged surface: 442.132	Negative charged surface: 190.681	Volume: 341.5
Hydrophobic surface: 570.382	Hydrophilic surface: 62.431

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.