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MMsINC code: MMs02144698

Type: Ionized
Formula: C₁₆H₂₈N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(O)C[NH+](CCC)CCC)C

InChI:

InChI=1/C16H27N5O3/c1-5-7-20(8-6-2)9-12(22)10-21-11-17-14-13(21)15(23)19(4)16(24)18(14)3/h11-12,22H,5-10H2,1-4H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.1776 kcal/mol

Physical Properties
Molecular Weight: 338.432 g/mol	logS: -1.41725	SlogP: -0.1429	Reactive groups: 0

Topological Properties
Globularity: 0.161158	Sterimol/B1: 2.27222	Sterimol/B2: 3.56677	Sterimol/B3: 5.8521
Sterimol/B4: 8.04551	Sterimol/L: 16.3347

Surface and Volume Properties
Accessible surface: 620.271	Positive charged surface: 509.962	Negative charged surface: 110.309	Volume: 338
Hydrophobic surface: 469.909	Hydrophilic surface: 150.362

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

search links for this molecule:

Parent related molecule:

MMs02144697
MAYBRIDGE-ZINC00164096