MMsINC Database Search


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MMsINC code: MMs02313339

Type: Neutral
Formula: C₁₄H₁₉N₂O₂+

SMILES:

OC(=O)C([N+](C)(C)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.152 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -1.47316	SlogP: 1.86977	Reactive groups: 0

Topological Properties
Globularity: 0.182391	Sterimol/B1: 2.6829	Sterimol/B2: 3.22355	Sterimol/B3: 3.99388
Sterimol/B4: 6.14526	Sterimol/L: 12.1383

Surface and Volume Properties
Accessible surface: 443.911	Positive charged surface: 316.281	Negative charged surface: 125.068	Volume: 246.75
Hydrophobic surface: 285.246	Hydrophilic surface: 158.665

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.