MMsINC Database Search


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MMsINC code: MMs00812533

Type: Ionized
Formula: C₂₂H₄₀N₄O₂+2

SMILES:

O=C(NCCC[NH+](CC)CC)c1ccc(cc1)C(=O)NCCC[NH+](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)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0731 kcal/mol

Physical Properties
Molecular Weight: 392.588 g/mol	logS: -3.13652	SlogP: -0.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0493229	Sterimol/B1: 2.04364	Sterimol/B2: 2.56264	Sterimol/B3: 5.92241
Sterimol/B4: 7.15401	Sterimol/L: 22.5946

Surface and Volume Properties
Accessible surface: 802.403	Positive charged surface: 608.694	Negative charged surface: 193.709	Volume: 433
Hydrophobic surface: 595.877	Hydrophilic surface: 206.526

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00812532
CHEMBRIDGE-ZINC04947855