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MMsINC code: MMs02236928

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O(Cc1nc2c(n1CCN(CC)CC)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2833 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -3.901	SlogP: 4.4899	Reactive groups: 0

Topological Properties
Globularity: 0.143732	Sterimol/B1: 2.61876	Sterimol/B2: 2.69995	Sterimol/B3: 5.11284
Sterimol/B4: 9.68551	Sterimol/L: 15.7574

Surface and Volume Properties
Accessible surface: 610.919	Positive charged surface: 392.375	Negative charged surface: 218.544	Volume: 340.5
Hydrophobic surface: 532.465	Hydrophilic surface: 78.454

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02236929
NCID-ZINC01579072