MMsINC Database Search


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MMsINC code: MMs02356142

Type: Ionized
Formula: C₁₂H₂₁N₃O+2

SMILES:

Oc1ccc(cc1C[NH+](CC)CC)C(=[NH2+])N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1015 kcal/mol

Physical Properties
Molecular Weight: 223.32 g/mol	logS: -1.9529	SlogP: -1.4523	Reactive groups: 0

Topological Properties
Globularity: 0.163691	Sterimol/B1: 3.29581	Sterimol/B2: 3.5667	Sterimol/B3: 4.29304
Sterimol/B4: 4.4426	Sterimol/L: 13.2287

Surface and Volume Properties
Accessible surface: 471.613	Positive charged surface: 367.516	Negative charged surface: 104.097	Volume: 241.75
Hydrophobic surface: 268.597	Hydrophilic surface: 203.016

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

MMs02356141
NCID-ZINC01733759