MMsINC Database Search


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MMsINC code: MMs00265986

Type: Ionized
Formula: C₂₀H₂₅N₄O+

SMILES:

O=C1CC(Cc2nc(ncc12)N1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C20H24N4O/c1-15-11-18-17(19(25)12-15)13-21-20(22-18)24-9-7-23(8-10-24)14-16-5-3-2-4-6-16/h2-6,13,15H,7-12,14H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5104 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -3.84774	SlogP: 1.41307	Reactive groups: 0

Topological Properties
Globularity: 0.0392174	Sterimol/B1: 2.28728	Sterimol/B2: 3.41111	Sterimol/B3: 3.84901
Sterimol/B4: 7.31612	Sterimol/L: 17.9066

Surface and Volume Properties
Accessible surface: 617.64	Positive charged surface: 468.036	Negative charged surface: 149.604	Volume: 342.5
Hydrophobic surface: 502.455	Hydrophilic surface: 115.185

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00265985
ASINEX-ZINC02231135