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MMsINC code: MMs02164219

Type: Ionized
Formula: C₂₀H₂₆N₃O₂+

SMILES:

O(C)c1ccc(N=Nc2cc(C[NH+]3CCCCC3)c(O)c(c2)C)cc1

InChI:

InChI=1/C20H25N3O2/c1-15-12-18(22-21-17-6-8-19(25-2)9-7-17)13-16(20(15)24)14-23-10-4-3-5-11-23/h6-9,12-13,24H,3-5,10-11,14H2,1-2H3/p+1/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5415 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -3.72779	SlogP: 3.95982	Reactive groups: 0

Topological Properties
Globularity: 0.0506609	Sterimol/B1: 2.16123	Sterimol/B2: 2.98758	Sterimol/B3: 4.82881
Sterimol/B4: 8.20142	Sterimol/L: 19.9197

Surface and Volume Properties
Accessible surface: 644.319	Positive charged surface: 481.07	Negative charged surface: 163.25	Volume: 349.25
Hydrophobic surface: 600.61	Hydrophilic surface: 43.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02164218
MAYBRIDGE-ZINC04301019