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MMsINC code: MMs00107747

Type: Ionized
Formula: C₂₀H₂₈N₃O+

SMILES:

O=C(Nc1c2c(nc(CC)c1C)cccc2)C[NH+]1CCCCCC1

InChI:

InChI=1/C20H27N3O/c1-3-17-15(2)20(16-10-6-7-11-18(16)21-17)22-19(24)14-23-12-8-4-5-9-13-23/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3,(H,21,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9614 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -3.68056	SlogP: 2.50299	Reactive groups: 0

Topological Properties
Globularity: 0.0476304	Sterimol/B1: 2.52791	Sterimol/B2: 3.12601	Sterimol/B3: 3.82948
Sterimol/B4: 9.61429	Sterimol/L: 16.0439

Surface and Volume Properties
Accessible surface: 605.79	Positive charged surface: 438.618	Negative charged surface: 161.629	Volume: 349.125
Hydrophobic surface: 528.56	Hydrophilic surface: 77.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00107746
ASINEX-ZINC00282853