MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02464048

Type: Neutral
Formula: C₂₄H₃₂N₄O₄

SMILES:

O=C1c2c(cccc2NCCCNCCO)C(=O)c2c1cccc2NCCCNCCO

InChI:

InChI=1/C24H32N4O4/c29-15-13-25-9-3-11-27-19-7-1-5-17-21(19)24(32)18-6-2-8-20(22(18)23(17)31)28-12-4-10-26-14-16-30/h1-2,5-8,25-30H,3-4,9-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.303 kcal/mol

Physical Properties
Molecular Weight: 440.544 g/mol	logS: -3.01026	SlogP: 1.2298	Reactive groups: 0

Topological Properties
Globularity: 0.00808548	Sterimol/B1: 2.55544	Sterimol/B2: 2.74298	Sterimol/B3: 2.94689
Sterimol/B4: 9.35683	Sterimol/L: 26.7702

Surface and Volume Properties
Accessible surface: 804.14	Positive charged surface: 613.206	Negative charged surface: 190.934	Volume: 433.875
Hydrophobic surface: 594.17	Hydrophilic surface: 209.97

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs02464049
NCID-ZINC05461892