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MMsINC code: MMs02088263

Type: Ionized
Formula: C₂₃H₂₆N₅O₂+

SMILES:

O(CC(=O)Nc1ccc(cc1)-c1nnc(N2CC[NH+](CC2)C)cc1)c1ccccc1

InChI:

InChI=1/C23H25N5O2/c1-27-13-15-28(16-14-27)22-12-11-21(25-26-22)18-7-9-19(10-8-18)24-23(29)17-30-20-5-3-2-4-6-20/h2-12H,13-17H2,1H3,(H,24,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.718 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -4.82256	SlogP: 1.4958	Reactive groups: 0

Topological Properties
Globularity: 0.0108904	Sterimol/B1: 2.62932	Sterimol/B2: 2.78801	Sterimol/B3: 4.32575
Sterimol/B4: 5.85757	Sterimol/L: 25.7371

Surface and Volume Properties
Accessible surface: 738.152	Positive charged surface: 498.965	Negative charged surface: 235.017	Volume: 402.875
Hydrophobic surface: 582.935	Hydrophilic surface: 155.217

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

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Parent related molecule:

MMs02088262
IFLAB-ZINC05259399