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MMsINC code: MMs02402126

Type: Ionized
Formula: C₂₀H₂₆N₃O₄+

SMILES:

O(C)c1cc(N=Nc2ccc(cc2)C(OCC[NH+](CC)CC)=O)ccc1O

InChI:

InChI=1/C20H25N3O4/c1-4-23(5-2)12-13-27-20(25)15-6-8-16(9-7-15)21-22-17-10-11-18(24)19(14-17)26-3/h6-11,14,24H,4-5,12-13H2,1-3H3/p+1/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5229 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -3.87576	SlogP: 2.8977	Reactive groups: 0

Topological Properties
Globularity: 0.0570478	Sterimol/B1: 3.38546	Sterimol/B2: 4.86602	Sterimol/B3: 5.05511
Sterimol/B4: 5.58942	Sterimol/L: 20.0341

Surface and Volume Properties
Accessible surface: 694.298	Positive charged surface: 481.816	Negative charged surface: 212.482	Volume: 376.375
Hydrophobic surface: 553.725	Hydrophilic surface: 140.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs02402125
NCID-ZINC04769360