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MMsINC code: MMs03494026

Type: Ionized
Formula: C₂₀H₂₈N₃O₂+

SMILES:

O(CCCC[NH+]1CCN(CC1)c1ncccc1)c1ccc(OC)cc1

InChI:

InChI=1/C20H27N3O2/c1-24-18-7-9-19(10-8-18)25-17-5-4-12-22-13-15-23(16-14-22)20-6-2-3-11-21-20/h2-3,6-11H,4-5,12-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6409 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -2.68639	SlogP: 1.6543	Reactive groups: 0

Topological Properties
Globularity: 0.0200527	Sterimol/B1: 2.51909	Sterimol/B2: 3.19825	Sterimol/B3: 3.57679
Sterimol/B4: 5.72627	Sterimol/L: 23.5089

Surface and Volume Properties
Accessible surface: 669.688	Positive charged surface: 529.664	Negative charged surface: 140.024	Volume: 358.875
Hydrophobic surface: 607.979	Hydrophilic surface: 61.709

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

MMs03494025
PUBCHEM-ZINC06018348