MMsINC Database Search


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MMsINC code: MMs02458436

Type: Neutral
Formula: C₂₂H₂₈N₄O₄

SMILES:

O=C1c2c(cccc2NCCNCCO)C(=O)c2c1cccc2NCCNCCO

InChI:

InChI=1/C22H28N4O4/c27-13-11-23-7-9-25-17-5-1-3-15-19(17)22(30)16-4-2-6-18(20(16)21(15)29)26-10-8-24-12-14-28/h1-6,23-28H,7-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.841 kcal/mol

Physical Properties
Molecular Weight: 412.49 g/mol	logS: -2.60672	SlogP: 0.4496	Reactive groups: 0

Topological Properties
Globularity: 0.0105817	Sterimol/B1: 2.54717	Sterimol/B2: 2.60771	Sterimol/B3: 3.37889
Sterimol/B4: 9.11536	Sterimol/L: 24.3059

Surface and Volume Properties
Accessible surface: 744.03	Positive charged surface: 559.199	Negative charged surface: 184.831	Volume: 396.375
Hydrophobic surface: 533.129	Hydrophilic surface: 210.901

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

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Ions/Tautomers related molecules

MMs02458437
NCID-ZINC05390507