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MMsINC code: MMs01868962

Type: Ionized
Formula: C₂₂H₂₆N₅O₃+

SMILES:

O(C(=O)c1[nH]c2c(c1NC(=O)C[NH+]1CCN(CC1)c1ncccc1)c(ccc2)C)C

InChI:

InChI=1/C22H25N5O3/c1-15-6-5-7-16-19(15)20(21(24-16)22(29)30-2)25-18(28)14-26-10-12-27(13-11-26)17-8-3-4-9-23-17/h3-9,24H,10-14H2,1-2H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8968 kcal/mol

Physical Properties
Molecular Weight: 408.482 g/mol	logS: -3.68265	SlogP: 1.00152	Reactive groups: 0

Topological Properties
Globularity: 0.0320602	Sterimol/B1: 2.544	Sterimol/B2: 3.53631	Sterimol/B3: 4.46459
Sterimol/B4: 8.61941	Sterimol/L: 19.6857

Surface and Volume Properties
Accessible surface: 693.798	Positive charged surface: 511.597	Negative charged surface: 178.239	Volume: 398.875
Hydrophobic surface: 561.939	Hydrophilic surface: 131.859

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01868961
IBS-ZINC02453667