MMsINC Database Search


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MMsINC code: MMs02626722

Type: Ionized
Formula: C₁₁H₁₇N₂O+

SMILES:

O(CC1[NH2+]CCC1)c1cccnc1C

InChI:

InChI=1/C11H16N2O/c1-9-11(5-3-6-12-9)14-8-10-4-2-7-13-10/h3,5-6,10,13H,2,4,7-8H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.23 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -0.78544	SlogP: 0.49462	Reactive groups: 0

Topological Properties
Globularity: 0.0832496	Sterimol/B1: 2.08922	Sterimol/B2: 3.05583	Sterimol/B3: 3.75585
Sterimol/B4: 6.60984	Sterimol/L: 13.003

Surface and Volume Properties
Accessible surface: 424.056	Positive charged surface: 337.655	Negative charged surface: 86.4009	Volume: 204.75
Hydrophobic surface: 369.774	Hydrophilic surface: 54.282

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02626721
PUBCHEM-ZINC00018379