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MMsINC code: MMs00991131

Type: Ionized
Formula: C₂₁H₃₇N₄O₂+

SMILES:

O=C(NC1CCCCC1)c1c(C)c([nH]c1C)C(=O)NCCC[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2592 kcal/mol

Physical Properties
Molecular Weight: 377.553 g/mol	logS: -2.94797	SlogP: 1.73864	Reactive groups: 0

Topological Properties
Globularity: 0.0427632	Sterimol/B1: 2.20006	Sterimol/B2: 2.56795	Sterimol/B3: 5.58856
Sterimol/B4: 6.18174	Sterimol/L: 22.3254

Surface and Volume Properties
Accessible surface: 736.353	Positive charged surface: 562.469	Negative charged surface: 173.884	Volume: 409.375
Hydrophobic surface: 581.008	Hydrophilic surface: 155.345

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00991130
CHEMDIV-ZINC05135779