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MMsINC code: MMs01834827

Type: Ionized
Formula: C₁₁H₂₁N₄O₂+

SMILES:

O=C1NCCNC1CC(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C11H20N4O2/c1-14-4-6-15(7-5-14)10(16)8-9-11(17)13-3-2-12-9/h9,12H,2-8H2,1H3,(H,13,17)/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5893 kcal/mol

Physical Properties
Molecular Weight: 241.315 g/mol	logS: 0.35027	SlogP: -3.1786	Reactive groups: 0

Topological Properties
Globularity: 0.0636595	Sterimol/B1: 2.68814	Sterimol/B2: 3.0356	Sterimol/B3: 3.86988
Sterimol/B4: 4.55145	Sterimol/L: 15.2342

Surface and Volume Properties
Accessible surface: 475.569	Positive charged surface: 416.157	Negative charged surface: 59.4119	Volume: 242.375
Hydrophobic surface: 311.665	Hydrophilic surface: 163.904

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

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:

MMs01834826
IBS-ZINC02332336