MMsINC Database Search


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MMsINC code: MMs02840755

Type: Neutral
Formula: C₁₄H₂₃N₂O₂+

SMILES:

O(C(=O)NC)c1cc(ccc1)CC([N+](C)(C)C)C

InChI:

InChI=1/C14H22N2O2/c1-11(16(3,4)5)9-12-7-6-8-13(10-12)18-14(17)15-2/h6-8,10-11H,9H2,1-5H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5768 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -1.70201	SlogP: 2.04197	Reactive groups: 0

Topological Properties
Globularity: 0.068582	Sterimol/B1: 2.47917	Sterimol/B2: 3.90224	Sterimol/B3: 4.29794
Sterimol/B4: 5.45989	Sterimol/L: 15.4827

Surface and Volume Properties
Accessible surface: 502.547	Positive charged surface: 402.107	Negative charged surface: 100.439	Volume: 265.25
Hydrophobic surface: 369.763	Hydrophilic surface: 132.784

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.