MMsINC Database Search


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MMsINC code: MMs03337732

Type: Neutral
Formula: C₁₄H₂₃N₂O₂+

SMILES:

O(C(=O)NC)c1ccccc1C([N+](C)(C)C)CC

InChI:

InChI=1/C14H22N2O2/c1-6-12(16(3,4)5)11-9-7-8-10-13(11)18-14(17)15-2/h7-10,12H,6H2,1-5H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.208 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -1.84231	SlogP: 2.6576	Reactive groups: 0

Topological Properties
Globularity: 0.319229	Sterimol/B1: 2.03488	Sterimol/B2: 2.51794	Sterimol/B3: 6.1027
Sterimol/B4: 8.77679	Sterimol/L: 11.4043

Surface and Volume Properties
Accessible surface: 462.148	Positive charged surface: 362.978	Negative charged surface: 99.1697	Volume: 258.25
Hydrophobic surface: 348.197	Hydrophilic surface: 113.951

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.