MMsINC Database Search


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MMsINC code: MMs00330741

Type: Ionized
Formula: C₁₄H₂₂N₃O₂+

SMILES:

OCC[NH+](Cc1nc2c(n1CC)cccc2)CCO

InChI:

InChI=1/C14H21N3O2/c1-2-17-13-6-4-3-5-12(13)15-14(17)11-16(7-9-18)8-10-19/h3-6,18-19H,2,7-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0135 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -1.2996	SlogP: -0.0415	Reactive groups: 0

Topological Properties
Globularity: 0.134986	Sterimol/B1: 2.34289	Sterimol/B2: 2.55797	Sterimol/B3: 5.03753
Sterimol/B4: 7.94239	Sterimol/L: 13.1207

Surface and Volume Properties
Accessible surface: 506.346	Positive charged surface: 387.53	Negative charged surface: 118.816	Volume: 272.375
Hydrophobic surface: 375.852	Hydrophilic surface: 130.494

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00330740
ASINEX-ZINC04386061