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MMsINC code: MMs01690195

Type: Ionized
Formula: C₂₀H₂₄N₅O₄+

SMILES:

O1CCOc2c1cc(NC(=O)NC(=O)C[NH+]1CCN(CC1)c1ncccc1)cc2

InChI:

InChI=1/C20H23N5O4/c26-19(14-24-7-9-25(10-8-24)18-3-1-2-6-21-18)23-20(27)22-15-4-5-16-17(13-15)29-12-11-28-16/h1-6,13H,7-12,14H2,(H2,22,23,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1875 kcal/mol

Physical Properties
Molecular Weight: 398.443 g/mol	logS: -2.86231	SlogP: -0.094	Reactive groups: 0

Topological Properties
Globularity: 0.0281617	Sterimol/B1: 2.40564	Sterimol/B2: 2.57015	Sterimol/B3: 5.04069
Sterimol/B4: 5.42573	Sterimol/L: 23.4402

Surface and Volume Properties
Accessible surface: 688.551	Positive charged surface: 513.302	Negative charged surface: 175.249	Volume: 374.25
Hydrophobic surface: 526.93	Hydrophilic surface: 161.621

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01690194
ENAMINE-ZINC06648707