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MMsINC code: MMs00861443

Type: Ionized
Formula: C₂₆H₃₂N₃O+

SMILES:

O(CC)c1ccccc1CNc1ccc(N2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C26H31N3O/c1-2-30-26-11-7-6-10-23(26)20-27-24-12-14-25(15-13-24)29-18-16-28(17-19-29)21-22-8-4-3-5-9-22/h3-15,27H,2,16-21H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.446 kcal/mol

Physical Properties
Molecular Weight: 402.562 g/mol	logS: -5.04448	SlogP: 4.1353	Reactive groups: 0

Topological Properties
Globularity: 0.047516	Sterimol/B1: 2.54039	Sterimol/B2: 2.87831	Sterimol/B3: 5.29468
Sterimol/B4: 8.04717	Sterimol/L: 22.1058

Surface and Volume Properties
Accessible surface: 757.809	Positive charged surface: 533.719	Negative charged surface: 224.09	Volume: 433.25
Hydrophobic surface: 691.205	Hydrophilic surface: 66.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00861442
CHEMDIV-ZINC01004714