MMsINC Database Search


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MMsINC code: MMs03476507

Type: Neutral
Formula: C₁₅H₂₀N₃O₂+

SMILES:

O(C)c1ccc(cc1)CC(=O)NCCC[n+]1cc[nH]c1

InChI:

InChI=1/C15H19N3O2/c1-20-14-5-3-13(4-6-14)11-15(19)17-7-2-9-18-10-8-16-12-18/h3-6,8,10,12H,2,7,9,11H2,1H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3163 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -2.11281	SlogP: 1.32617	Reactive groups: 0

Topological Properties
Globularity: 0.0334324	Sterimol/B1: 2.69973	Sterimol/B2: 2.75616	Sterimol/B3: 4.30164
Sterimol/B4: 5.03332	Sterimol/L: 19.6992

Surface and Volume Properties
Accessible surface: 567.062	Positive charged surface: 467.457	Negative charged surface: 99.6052	Volume: 278.375
Hydrophobic surface: 406.403	Hydrophilic surface: 160.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.