MMsINC Database Search


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MMsINC code: MMs02692207

Type: Neutral
Formula: C₁₄H₁₉N₂O₂+

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC[N+](C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6504 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -1.82402	SlogP: 2.0309	Reactive groups: 0

Topological Properties
Globularity: 0.0513193	Sterimol/B1: 2.36767	Sterimol/B2: 3.07993	Sterimol/B3: 4.69847
Sterimol/B4: 5.02024	Sterimol/L: 15.3867

Surface and Volume Properties
Accessible surface: 476.654	Positive charged surface: 344.926	Negative charged surface: 126.356	Volume: 253.875
Hydrophobic surface: 349.161	Hydrophilic surface: 127.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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.