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MMsINC code: MMs00564485

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C1N(C2Nc3c(N(C2C1C(=O)C)CCC)cccc3)c1ncccc1

InChI:

InChI=1/C20H22N4O2/c1-3-12-23-15-9-5-4-8-14(15)22-19-18(23)17(13(2)25)20(26)24(19)16-10-6-7-11-21-16/h4-11,17-19,22H,3,12H2,1-2H3/t17-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.764 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -2.85489	SlogP: 2.6702	Reactive groups: 0

Topological Properties
Globularity: 0.165431	Sterimol/B1: 2.41464	Sterimol/B2: 2.87337	Sterimol/B3: 5.66937
Sterimol/B4: 9.09629	Sterimol/L: 14.9691

Surface and Volume Properties
Accessible surface: 576.479	Positive charged surface: 359.419	Negative charged surface: 217.06	Volume: 335.75
Hydrophobic surface: 475.255	Hydrophilic surface: 101.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00564486
CHEMBLOCK-ZINC04624565