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MMsINC code: MMs01892982

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O=C(CN1CCN(CC1)C1CCCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H27N3O/c24-20(18-14-21-19-9-5-4-8-17(18)19)15-22-10-12-23(13-11-22)16-6-2-1-3-7-16/h4-5,8-9,14,16,21H,1-3,6-7,10-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.709 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -3.39545	SlogP: 3.3009	Reactive groups: 0

Topological Properties
Globularity: 0.0433041	Sterimol/B1: 2.5508	Sterimol/B2: 3.31912	Sterimol/B3: 3.9746
Sterimol/B4: 6.99111	Sterimol/L: 18.249

Surface and Volume Properties
Accessible surface: 599.219	Positive charged surface: 433.045	Negative charged surface: 160.33	Volume: 334.875
Hydrophobic surface: 529.777	Hydrophilic surface: 69.442

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01892983
IBS-ZINC04785468