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MMsINC code: MMs02377828

Type: Ionized
Formula: C₁₂H₁₈N₃O+

SMILES:

O=C(N)C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C12H17N3O/c13-12(16)10-14-6-8-15(9-7-14)11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,13,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4434 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -1.61319	SlogP: -1.1232	Reactive groups: 0

Topological Properties
Globularity: 0.0658052	Sterimol/B1: 2.76423	Sterimol/B2: 3.48791	Sterimol/B3: 3.9401
Sterimol/B4: 4.36734	Sterimol/L: 15.0313

Surface and Volume Properties
Accessible surface: 451.094	Positive charged surface: 332.829	Negative charged surface: 118.265	Volume: 229.875
Hydrophobic surface: 312.435	Hydrophilic surface: 138.659

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

MMs02377827
NCID-ZINC02022514