MMsINC Database Search


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MMsINC code: MMs00115332

Type: Ionized
Formula: C₁₂H₂₁N₄O+

SMILES:

OC(CNc1ccc(cc1C)C)CNC(=[NH2+])N

InChI:

InChI=1/C12H20N4O/c1-8-3-4-11(9(2)5-8)15-6-10(17)7-16-12(13)14/h3-5,10,15,17H,6-7H2,1-2H3,(H4,13,14,16)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.1262 kcal/mol

Physical Properties
Molecular Weight: 237.327 g/mol	logS: -1.90934	SlogP: -1.26036	Reactive groups: 0

Topological Properties
Globularity: 0.0272837	Sterimol/B1: 2.31762	Sterimol/B2: 3.13582	Sterimol/B3: 3.36001
Sterimol/B4: 5.64179	Sterimol/L: 16.8227

Surface and Volume Properties
Accessible surface: 508.777	Positive charged surface: 376.555	Negative charged surface: 132.221	Volume: 249.25
Hydrophobic surface: 323.891	Hydrophilic surface: 184.886

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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:

MMs00115331
ASINEX-ZINC00307840