MMsINC Database Search


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MMsINC code: MMs01985820

Type: Ionized
Formula: C₁₆H₂₃N₄O+

SMILES:

O1CC[NH+](CC1)CCCNc1ncnc2c1cc(cc2)C

InChI:

InChI=1/C16H22N4O/c1-13-3-4-15-14(11-13)16(19-12-18-15)17-5-2-6-20-7-9-21-10-8-20/h3-4,11-12H,2,5-10H2,1H3,(H,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9913 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -3.08281	SlogP: 0.65532	Reactive groups: 0

Topological Properties
Globularity: 0.0252321	Sterimol/B1: 1.969	Sterimol/B2: 2.88828	Sterimol/B3: 3.54247
Sterimol/B4: 8.77062	Sterimol/L: 17.227

Surface and Volume Properties
Accessible surface: 564.09	Positive charged surface: 446.594	Negative charged surface: 112.577	Volume: 296.875
Hydrophobic surface: 442.976	Hydrophilic surface: 121.114

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01985819
IFLAB-ZINC01780072