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MMsINC code: MMs00812532

Type: Neutral
Formula: C₂₂H₃₈N₄O₂

SMILES:

O=C(NCCCN(CC)CC)c1ccc(cc1)C(=O)NCCCN(CC)CC

InChI:

InChI=1/C22H38N4O2/c1-5-25(6-2)17-9-15-23-21(27)19-11-13-20(14-12-19)22(28)24-16-10-18-26(7-3)8-4/h11-14H,5-10,15-18H2,1-4H3,(H,23,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6864 kcal/mol

Physical Properties
Molecular Weight: 390.572 g/mol	logS: -3.1853	SlogP: 2.61	Reactive groups: 0

Topological Properties
Globularity: 0.0257502	Sterimol/B1: 2.15989	Sterimol/B2: 2.50595	Sterimol/B3: 4.96747
Sterimol/B4: 9.82537	Sterimol/L: 23.2706

Surface and Volume Properties
Accessible surface: 805.128	Positive charged surface: 588.015	Negative charged surface: 217.113	Volume: 423.5
Hydrophobic surface: 623.775	Hydrophilic surface: 181.353

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00812533
CHEMBRIDGE-ZINC04947855