MMsINC Database Search


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MMsINC code: MMs00103333

Type: Ionized
Formula: C₁₁H₁₇N₂O+

SMILES:

O1CC[NH+](CC1)Cc1ccc(N)cc1

InChI:

InChI=1/C11H16N2O/c12-11-3-1-10(2-4-11)9-13-5-7-14-8-6-13/h1-4H,5-9,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.087 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -1.2443	SlogP: -0.0497	Reactive groups: 0

Topological Properties
Globularity: 0.126657	Sterimol/B1: 2.35037	Sterimol/B2: 3.33129	Sterimol/B3: 3.81675
Sterimol/B4: 5.28726	Sterimol/L: 13.2402

Surface and Volume Properties
Accessible surface: 421.176	Positive charged surface: 334.27	Negative charged surface: 86.9055	Volume: 205.625
Hydrophobic surface: 322.203	Hydrophilic surface: 98.973

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:

MMs00103332
ASINEX-ZINC00266958