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MMsINC code: MMs02839958

Type: Ionized
Formula: C₂₆H₃₂N₃O+

SMILES:

O=C(N(Cc1ncccc1)CC[NH+](CC)CC)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H31N3O/c1-3-28(4-2)19-20-29(21-24-17-11-12-18-27-24)26(30)25(22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-18,25H,3-4,19-21H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.317 kcal/mol

Physical Properties
Molecular Weight: 402.562 g/mol	logS: -4.31955	SlogP: 3.4334	Reactive groups: 0

Topological Properties
Globularity: 0.318923	Sterimol/B1: 2.08476	Sterimol/B2: 4.94667	Sterimol/B3: 5.8875
Sterimol/B4: 11.1155	Sterimol/L: 14.0916

Surface and Volume Properties
Accessible surface: 701.763	Positive charged surface: 458.927	Negative charged surface: 242.836	Volume: 439.875
Hydrophobic surface: 626.737	Hydrophilic surface: 75.026

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02839957
PUBCHEM-ZINC01997235