MMsINC Database Search


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MMsINC code: MMs01300755

Type: Ionized
Formula: C₁₄H₁₇N₂O+

SMILES:

O1CC[NH+](CC1)Cc1c2ncccc2ccc1

InChI:

InChI=1/C14H16N2O/c1-3-12-5-2-6-15-14(12)13(4-1)11-16-7-9-17-10-8-16/h1-6H,7-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5415 kcal/mol

Physical Properties
Molecular Weight: 229.303 g/mol	logS: -2.11196	SlogP: 0.9163	Reactive groups: 0

Topological Properties
Globularity: 0.144816	Sterimol/B1: 2.78539	Sterimol/B2: 3.79505	Sterimol/B3: 3.96728
Sterimol/B4: 7.25966	Sterimol/L: 12.2616

Surface and Volume Properties
Accessible surface: 438.428	Positive charged surface: 330.512	Negative charged surface: 102.861	Volume: 236.125
Hydrophobic surface: 402.053	Hydrophilic surface: 36.375

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

MMs01300754
ENAMINE-ZINC03189830