MMsINC Database Search


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MMsINC code: MMs02159553

Type: Ionized
Formula: C₁₂H₁₉N₂O+

SMILES:

OCc1ccccc1N1CC[NH+](CC1)C

InChI:

InChI=1/C12H18N2O/c1-13-6-8-14(9-7-13)12-5-3-2-4-11(12)10-15/h2-5,15H,6-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0709 kcal/mol

Physical Properties
Molecular Weight: 207.297 g/mol	logS: -1.10565	SlogP: -0.22	Reactive groups: 0

Topological Properties
Globularity: 0.122728	Sterimol/B1: 3.04031	Sterimol/B2: 3.7539	Sterimol/B3: 4.42059
Sterimol/B4: 4.83603	Sterimol/L: 12.9986

Surface and Volume Properties
Accessible surface: 430.949	Positive charged surface: 345.697	Negative charged surface: 85.252	Volume: 223.875
Hydrophobic surface: 323.227	Hydrophilic surface: 107.722

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:

MMs02159552
MAYBRIDGE-ZINC02513532