MMsINC Database Search


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MMsINC code: MMs03349773

Type: Neutral
Formula: C₁₄H₂₁N₂O+

SMILES:

OCCCc1[n+](c2c([nH]1)cccc2)CC(C)C

InChI:

InChI=1/C14H20N2O/c1-11(2)10-16-13-7-4-3-6-12(13)15-14(16)8-5-9-17/h3-4,6-7,11,17H,5,8-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0156 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -2.27103	SlogP: 2.30267	Reactive groups: 0

Topological Properties
Globularity: 0.0992441	Sterimol/B1: 2.21576	Sterimol/B2: 2.98493	Sterimol/B3: 3.19231
Sterimol/B4: 8.94891	Sterimol/L: 13.6393

Surface and Volume Properties
Accessible surface: 480.806	Positive charged surface: 344.569	Negative charged surface: 136.237	Volume: 249.625
Hydrophobic surface: 347.847	Hydrophilic surface: 132.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.