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MMsINC code: MMs01505790

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(C)c1cc2c(ccc(O)c2CN2CCN(CC2)c2ncccn2)cc1

InChI:

InChI=1/C20H22N4O2/c1-26-16-5-3-15-4-6-19(25)18(17(15)13-16)14-23-9-11-24(12-10-23)20-21-7-2-8-22-20/h2-8,13,25H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.311 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.19783	SlogP: 2.9326	Reactive groups: 0

Topological Properties
Globularity: 0.113238	Sterimol/B1: 2.35027	Sterimol/B2: 3.2788	Sterimol/B3: 4.65325
Sterimol/B4: 9.72861	Sterimol/L: 15.4364

Surface and Volume Properties
Accessible surface: 600.915	Positive charged surface: 462.171	Negative charged surface: 131.47	Volume: 337.625
Hydrophobic surface: 512.603	Hydrophilic surface: 88.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01505791
ENAMINE-ZINC03554822