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MMsINC code: MMs02898953

Type: Neutral
Formula: C₂₀H₂₈N₄O₂

SMILES:

O(CCCC)c1c2c(cccc2)c(OCCCC)c(C(N)=N)c1C(N)=N

InChI:

InChI=1/C20H28N4O2/c1-3-5-11-25-17-13-9-7-8-10-14(13)18(26-12-6-4-2)16(20(23)24)15(17)19(21)22/h7-10H,3-6,11-12H2,1-2H3,(H3,21,22)(H3,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6361 kcal/mol

Physical Properties
Molecular Weight: 356.47 g/mol	logS: -6.35768	SlogP: 3.76574	Reactive groups: 0

Topological Properties
Globularity: 0.0463956	Sterimol/B1: 3.66639	Sterimol/B2: 3.77055	Sterimol/B3: 5.2455
Sterimol/B4: 6.01253	Sterimol/L: 19.4727

Surface and Volume Properties
Accessible surface: 668.55	Positive charged surface: 484.351	Negative charged surface: 174.105	Volume: 366.25
Hydrophobic surface: 432.307	Hydrophilic surface: 236.243

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: 1

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Ions/Tautomers related molecules

MMs02898954
PUBCHEM-ZINC02547250