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MMsINC code: MMs01006984

Type: Ionized
Formula: C₁₉H₃₁N₆O₂+

SMILES:

O=C1N(C=Nc2n3CCCCCc3nc12)CC(=O)NCCC[NH+](CC)CC

InChI:

InChI=1/C19H30N6O2/c1-3-23(4-2)11-8-10-20-16(26)13-24-14-21-18-17(19(24)27)22-15-9-6-5-7-12-25(15)18/h14H,3-13H2,1-2H3,(H,20,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0769 kcal/mol

Physical Properties
Molecular Weight: 375.497 g/mol	logS: -2.46741	SlogP: 0.42247	Reactive groups: 0

Topological Properties
Globularity: 0.0637984	Sterimol/B1: 2.29515	Sterimol/B2: 2.93478	Sterimol/B3: 6.01858
Sterimol/B4: 6.48603	Sterimol/L: 20.185

Surface and Volume Properties
Accessible surface: 685.021	Positive charged surface: 536.841	Negative charged surface: 148.179	Volume: 380
Hydrophobic surface: 502.168	Hydrophilic surface: 182.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01006983
CHEMDIV-ZINC06738676