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MMsINC code: MMs01062958

Type: Ionized
Formula: C₁₇H₂₇N₄O₂+

SMILES:

O=C1Nc2cc(ccc2NC1)C(=O)NCC(C[NH+](CC)CC)C

InChI:

InChI=1/C17H26N4O2/c1-4-21(5-2)11-12(3)9-19-17(23)13-6-7-14-15(8-13)20-16(22)10-18-14/h6-8,12,18H,4-5,9-11H2,1-3H3,(H,19,23)(H,20,22)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3414 kcal/mol

Physical Properties
Molecular Weight: 319.429 g/mol	logS: -2.60986	SlogP: 0.3412	Reactive groups: 0

Topological Properties
Globularity: 0.0389488	Sterimol/B1: 2.48926	Sterimol/B2: 3.10853	Sterimol/B3: 4.32222
Sterimol/B4: 6.3625	Sterimol/L: 18.2493

Surface and Volume Properties
Accessible surface: 609.948	Positive charged surface: 444.269	Negative charged surface: 165.679	Volume: 329.875
Hydrophobic surface: 391.466	Hydrophilic surface: 218.482

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs01062957
CHEMDIV-ZINC06919916