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MMsINC code: MMs00417896

Type: Ionized
Formula: C₂₂H₂₄N₅O₂+

SMILES:

O(c1ccc(NC(=O)C[NH+]2CCN(CC2)c2ncccn2)cc1)c1ccccc1

InChI:

InChI=1/C22H23N5O2/c28-21(17-26-13-15-27(16-14-26)22-23-11-4-12-24-22)25-18-7-9-20(10-8-18)29-19-5-2-1-3-6-19/h1-12H,13-17H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7977 kcal/mol

Physical Properties
Molecular Weight: 390.467 g/mol	logS: -4.61837	SlogP: 1.6125	Reactive groups: 0

Topological Properties
Globularity: 0.0459951	Sterimol/B1: 2.62756	Sterimol/B2: 2.97577	Sterimol/B3: 5.32274
Sterimol/B4: 5.48005	Sterimol/L: 22.6673

Surface and Volume Properties
Accessible surface: 705.053	Positive charged surface: 504.942	Negative charged surface: 200.11	Volume: 387.25
Hydrophobic surface: 611.96	Hydrophilic surface: 93.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00417895
ASINEX-ZINC04968822