MMsINC Database Search


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MMsINC code: MMs02824375

Type: Ionized
Formula: C₁₂H₂₁N₂O+

SMILES:

OC(C[NH+](C(C)C)C)c1cc(N)ccc1

InChI:

InChI=1/C12H20N2O/c1-9(2)14(3)8-12(15)10-5-4-6-11(13)7-10/h4-7,9,12,15H,8,13H2,1-3H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8093 kcal/mol

Physical Properties
Molecular Weight: 209.313 g/mol	logS: -1.4047	SlogP: 0.3208	Reactive groups: 0

Topological Properties
Globularity: 0.0668358	Sterimol/B1: 2.23431	Sterimol/B2: 3.31578	Sterimol/B3: 3.45728
Sterimol/B4: 6.17341	Sterimol/L: 13.8532

Surface and Volume Properties
Accessible surface: 453.931	Positive charged surface: 341.048	Negative charged surface: 112.883	Volume: 234.125
Hydrophobic surface: 300	Hydrophilic surface: 153.931

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

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:

MMs02824374
PUBCHEM-ZINC01846913