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MMsINC code: MMs03963952

Type: Ionized
Formula: C₁₂H₂₀N₃O+

SMILES:

O=C(NCCc1[nH+]c[nH]c1)CC1CCCC1

InChI:

InChI=1/C12H19N3O/c16-12(7-10-3-1-2-4-10)14-6-5-11-8-13-9-15-11/h8-10H,1-7H2,(H,13,15)(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.65597 kcal/mol

Physical Properties
Molecular Weight: 222.312 g/mol	logS: -2.4932	SlogP: 1.06777	Reactive groups: 0

Topological Properties
Globularity: 0.0645515	Sterimol/B1: 2.73294	Sterimol/B2: 3.29783	Sterimol/B3: 3.54249
Sterimol/B4: 5.50261	Sterimol/L: 13.921

Surface and Volume Properties
Accessible surface: 467.376	Positive charged surface: 421.82	Negative charged surface: 45.5561	Volume: 231.875
Hydrophobic surface: 347.261	Hydrophilic surface: 120.115

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

MMs03963951
VITASM-ZINC04741493