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MMsINC code: MMs02194821

Type: Ionized
Formula: C₁₂H₂₁N₃O+2

SMILES:

O\N=C\c1cc[n+](cc1)CC[NH+](CC)CC

InChI:

InChI=1/C12H19N3O/c1-3-14(4-2)9-10-15-7-5-12(6-8-15)11-13-16/h5-8,11H,3-4,9-10H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4435 kcal/mol

Physical Properties
Molecular Weight: 223.32 g/mol	logS: -0.34561	SlogP: -0.0267	Reactive groups: 0

Topological Properties
Globularity: 0.0555854	Sterimol/B1: 2.15938	Sterimol/B2: 3.1015	Sterimol/B3: 3.61353
Sterimol/B4: 6.56327	Sterimol/L: 15.8237

Surface and Volume Properties
Accessible surface: 500.7	Positive charged surface: 382.103	Negative charged surface: 118.597	Volume: 245.375
Hydrophobic surface: 309.783	Hydrophilic surface: 190.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02194820
NANOSIN-ZINC01505294