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MMsINC code: MMs02303133

Type: Neutral
Formula: C₂₀H₂₅IN₄O₂

SMILES:

Ic1cc(ccc1OCCCCCCOc1ccc(cc1)C(N)=N)C(N)=N

InChI:

InChI=1/C20H25IN4O2/c21-17-13-15(20(24)25)7-10-18(17)27-12-4-2-1-3-11-26-16-8-5-14(6-9-16)19(22)23/h5-10,13H,1-4,11-12H2,(H3,22,23)(H3,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0099 kcal/mol

Physical Properties
Molecular Weight: 480.35 g/mol	logS: -5.98434	SlogP: 3.87754	Reactive groups: 0

Topological Properties
Globularity: 0.00418535	Sterimol/B1: 2.37401	Sterimol/B2: 2.37755	Sterimol/B3: 4.73661
Sterimol/B4: 5.62083	Sterimol/L: 25.103

Surface and Volume Properties
Accessible surface: 723.011	Positive charged surface: 423.876	Negative charged surface: 299.135	Volume: 391
Hydrophobic surface: 493.727	Hydrophilic surface: 229.284

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: 0

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Ions/Tautomers related molecules

MMs02303134
NCID-ZINC01667022