MMsINC Database Search


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MMsINC code: MMs02647689

Type: Neutral
Formula: C₁₂H₁₇N₂O+

SMILES:

O=C(C)c1cc[n+](N2CCCCC2)cc1

InChI:

InChI=1/C12H17N2O/c1-11(15)12-5-9-14(10-6-12)13-7-3-2-4-8-13/h5-6,9-10H,2-4,7-8H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2694 kcal/mol

Physical Properties
Molecular Weight: 205.281 g/mol	logS: -0.83565	SlogP: 1.2986	Reactive groups: 0

Topological Properties
Globularity: 0.0453096	Sterimol/B1: 2.83918	Sterimol/B2: 3.18172	Sterimol/B3: 3.27419
Sterimol/B4: 4.66458	Sterimol/L: 13.7927

Surface and Volume Properties
Accessible surface: 420.314	Positive charged surface: 312.207	Negative charged surface: 108.107	Volume: 213.375
Hydrophobic surface: 349.419	Hydrophilic surface: 70.895

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

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Ions/Tautomers related molecules: no related molecules available.