MMsINC Database Search


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MMsINC code: MMs02306110

Type: Ionized
Formula: C₁₁H₁₉N₂O+

SMILES:

O(CC[NH+](CC)CC)c1ncccc1

InChI:

InChI=1/C11H18N2O/c1-3-13(4-2)9-10-14-11-7-5-6-8-12-11/h5-8H,3-4,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5976 kcal/mol

Physical Properties
Molecular Weight: 195.286 g/mol	logS: -1.0163	SlogP: 0.3851	Reactive groups: 0

Topological Properties
Globularity: 0.176679	Sterimol/B1: 1.969	Sterimol/B2: 2.5104	Sterimol/B3: 5.58654
Sterimol/B4: 5.98321	Sterimol/L: 12.6059

Surface and Volume Properties
Accessible surface: 445.706	Positive charged surface: 341.79	Negative charged surface: 103.915	Volume: 217.25
Hydrophobic surface: 374.696	Hydrophilic surface: 71.01

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02306109
NCID-ZINC01670016