MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01860976

Type: Ionized
Formula: C₂₁H₂₇N₄O₃+

SMILES:

O1CC[NH+](CC1)CCCn1cc2N(C)C(=O)N(C)C(=O)c2c1-c1ccccc1

InChI:

InChI=1/C21H26N4O3/c1-22-17-15-25(10-6-9-24-11-13-28-14-12-24)19(16-7-4-3-5-8-16)18(17)20(26)23(2)21(22)27/h3-5,7-8,15H,6,9-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4822 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -2.82508	SlogP: 1.3685	Reactive groups: 0

Topological Properties
Globularity: 0.0855755	Sterimol/B1: 2.1017	Sterimol/B2: 3.19963	Sterimol/B3: 4.47118
Sterimol/B4: 10.9937	Sterimol/L: 17.5372

Surface and Volume Properties
Accessible surface: 668.807	Positive charged surface: 531.956	Negative charged surface: 136.851	Volume: 381.5
Hydrophobic surface: 553.034	Hydrophilic surface: 115.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01860975
IBS-ZINC02428482