MMsINC Database Search


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MMsINC code: MMs00332709

Type: Ionized
Formula: C₂₀H₂₆N₇O+

SMILES:

O1CC[NH+](CC1)CCNc1nc(nc2n(nnc12)Cc1ccccc1)C1CC1

InChI:

InChI=1/C20H25N7O/c1-2-4-15(5-3-1)14-27-20-17(24-25-27)19(22-18(23-20)16-6-7-16)21-8-9-26-10-12-28-13-11-26/h1-5,16H,6-14H2,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.749 kcal/mol

Physical Properties
Molecular Weight: 380.476 g/mol	logS: -3.05242	SlogP: 0.7404	Reactive groups: 0

Topological Properties
Globularity: 0.0740063	Sterimol/B1: 2.4737	Sterimol/B2: 3.99976	Sterimol/B3: 6.01681
Sterimol/B4: 6.65454	Sterimol/L: 17.9549

Surface and Volume Properties
Accessible surface: 673.438	Positive charged surface: 495.828	Negative charged surface: 177.61	Volume: 376.25
Hydrophobic surface: 501.265	Hydrophilic surface: 172.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00332708
ASINEX-ZINC04399477