MMsINC Database Search


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MMsINC code: MMs02147638

Type: Ionized
Formula: C₁₁H₁₇N₂O+

SMILES:

O1CC[NH+](CC1)Cc1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3861 kcal/mol

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

Topological Properties
Globularity: 0.139129	Sterimol/B1: 2.36033	Sterimol/B2: 2.76538	Sterimol/B3: 4.38469
Sterimol/B4: 5.57453	Sterimol/L: 12.5995

Surface and Volume Properties
Accessible surface: 416.573	Positive charged surface: 330.767	Negative charged surface: 85.8063	Volume: 204.625
Hydrophobic surface: 316.683	Hydrophilic surface: 99.89

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:

MMs02147637
MAYBRIDGE-ZINC00819011