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MMsINC code: MMs00895816

Type: Ionized
Formula: C₂₃H₂₉N₄O₃+

SMILES:

O(CC)c1ccc(N2N=C(c3c(cccc3)C2=O)C(=O)NCC[NH+](CC)CC)cc1

InChI:

InChI=1/C23H28N4O3/c1-4-26(5-2)16-15-24-22(28)21-19-9-7-8-10-20(19)23(29)27(25-21)17-11-13-18(14-12-17)30-6-3/h7-14H,4-6,15-16H2,1-3H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.577 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -4.9874	SlogP: 1.4907	Reactive groups: 0

Topological Properties
Globularity: 0.0211257	Sterimol/B1: 2.44392	Sterimol/B2: 3.27661	Sterimol/B3: 3.34299
Sterimol/B4: 13.0072	Sterimol/L: 19.4399

Surface and Volume Properties
Accessible surface: 745.228	Positive charged surface: 505.394	Negative charged surface: 239.835	Volume: 414.75
Hydrophobic surface: 580.867	Hydrophilic surface: 164.361

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:

MMs00895815
CHEMDIV-ZINC02942879