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MMsINC code: MMs00991130

Type: Neutral
Formula: C₂₁H₃₆N₄O₂

SMILES:

O=C(NC1CCCCC1)c1c(C)c([nH]c1C)C(=O)NCCCN(CC)CC

InChI:

InChI=1/C21H36N4O2/c1-5-25(6-2)14-10-13-22-21(27)19-15(3)18(16(4)23-19)20(26)24-17-11-8-7-9-12-17/h17,23H,5-14H2,1-4H3,(H,22,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0136 kcal/mol

Physical Properties
Molecular Weight: 376.545 g/mol	logS: -2.97236	SlogP: 3.15574	Reactive groups: 0

Topological Properties
Globularity: 0.0304651	Sterimol/B1: 2.79512	Sterimol/B2: 4.11562	Sterimol/B3: 4.15303
Sterimol/B4: 6.33962	Sterimol/L: 22.0846

Surface and Volume Properties
Accessible surface: 733.023	Positive charged surface: 544.775	Negative charged surface: 188.248	Volume: 400
Hydrophobic surface: 584.421	Hydrophilic surface: 148.602

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00991131
CHEMDIV-ZINC05135779