MMsINC Database Search


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MMsINC code: MMs03520654

Type: Neutral
Formula: C₁₄H₂₁N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCCCC)C

InChI:

InChI=1/C14H20N2O/c1-3-4-7-10-16-13-9-6-5-8-12(13)15-14(16)11-17-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8235 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -3.18164	SlogP: 3.3248	Reactive groups: 0

Topological Properties
Globularity: 0.0666534	Sterimol/B1: 2.68449	Sterimol/B2: 3.40367	Sterimol/B3: 5.43934
Sterimol/B4: 7.3406	Sterimol/L: 13.8441

Surface and Volume Properties
Accessible surface: 505.005	Positive charged surface: 393.327	Negative charged surface: 111.678	Volume: 253.625
Hydrophobic surface: 419.619	Hydrophilic surface: 85.386

Pharmacophoric Properties
Hydrogen bond donors: 0	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.