MMsINC Database Search


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MMsINC code: MMs02252132

Type: Neutral
Formula: C₁₄H₂₁N₂O+

SMILES:

OCCc1c2cc([N+](C)(C)C)ccc2[nH]c1C

InChI:

InChI=1/C14H21N2O/c1-10-12(7-8-17)13-9-11(16(2,3)4)5-6-14(13)15-10/h5-6,9,15,17H,7-8H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4919 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -1.61769	SlogP: 2.20779	Reactive groups: 0

Topological Properties
Globularity: 0.0867471	Sterimol/B1: 3.36505	Sterimol/B2: 3.61961	Sterimol/B3: 3.67212
Sterimol/B4: 6.50568	Sterimol/L: 12.7029

Surface and Volume Properties
Accessible surface: 470.348	Positive charged surface: 370.368	Negative charged surface: 94.9854	Volume: 250.125
Hydrophobic surface: 338.704	Hydrophilic surface: 131.644

Pharmacophoric Properties
Hydrogen bond donors: 2	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.