MMsINC Database Search


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MMsINC code: MMs01047224

Type: Ionized
Formula: C₁₅H₂₇N₄O₃+

SMILES:

O=C1N(CC(=O)N2C1CCC2)CC(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C15H26N4O3/c1-3-17(4-2)9-7-16-13(20)10-18-11-14(21)19-8-5-6-12(19)15(18)22/h12H,3-11H2,1-2H3,(H,16,20)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8382 kcal/mol

Physical Properties
Molecular Weight: 311.406 g/mol	logS: -1.12541	SlogP: -2.1395	Reactive groups: 0

Topological Properties
Globularity: 0.0421144	Sterimol/B1: 2.46919	Sterimol/B2: 2.55393	Sterimol/B3: 4.27576
Sterimol/B4: 6.66818	Sterimol/L: 16.3431

Surface and Volume Properties
Accessible surface: 591.351	Positive charged surface: 458.286	Negative charged surface: 133.065	Volume: 312.75
Hydrophobic surface: 414.969	Hydrophilic surface: 176.382

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01047223
CHEMDIV-ZINC06847133