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MMsINC code: MMs00967801

Type: Neutral
Formula: C₂₄H₂₈N₄O₂

SMILES:

o1nc(nc1CCC(=O)NCCCN1CCc2c(C1)cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C24H28N4O2/c1-18-7-9-20(10-8-18)24-26-23(30-27-24)12-11-22(29)25-14-4-15-28-16-13-19-5-2-3-6-21(19)17-28/h2-3,5-10H,4,11-17H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9749 kcal/mol

Physical Properties
Molecular Weight: 404.514 g/mol	logS: -5.7986	SlogP: 3.80856	Reactive groups: 0

Topological Properties
Globularity: 0.0361425	Sterimol/B1: 2.80568	Sterimol/B2: 3.29239	Sterimol/B3: 5.44394
Sterimol/B4: 6.75506	Sterimol/L: 24.4333

Surface and Volume Properties
Accessible surface: 756.015	Positive charged surface: 501.346	Negative charged surface: 254.669	Volume: 406.75
Hydrophobic surface: 654.039	Hydrophilic surface: 101.976

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00967802
CHEMDIV-ZINC04921173