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MMsINC code: MMs00835926

Type: Ionized
Formula: C₁₉H₂₇N₃O₃+2

SMILES:

O(C)c1cc(cc(OC)c1O)C[NH+]1CC[NH+](CC1)Cc1cccnc1

InChI:

InChI=1/C19H25N3O3/c1-24-17-10-16(11-18(25-2)19(17)23)14-22-8-6-21(7-9-22)13-15-4-3-5-20-12-15/h3-5,10-12,23H,6-9,13-14H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.157 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -1.50285	SlogP: -0.1792	Reactive groups: 0

Topological Properties
Globularity: 0.170265	Sterimol/B1: 2.40265	Sterimol/B2: 2.55392	Sterimol/B3: 6.6726
Sterimol/B4: 7.74303	Sterimol/L: 16.1396

Surface and Volume Properties
Accessible surface: 632.482	Positive charged surface: 541.661	Negative charged surface: 90.8216	Volume: 353.875
Hydrophobic surface: 532.744	Hydrophilic surface: 99.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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:

MMs00835925
CHEMDIV-ZINC00178735