MMsINC Database Search


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MMsINC code: MMs03248344

Type: Neutral
Formula: C₁₉H₂₅N₃O₃+2

SMILES:

O(C[n+]1ccccc1C\C=N\O)C[n+]1cc(ccc1)C(=O)CC(C)C

InChI:

InChI=1/C19H24N3O3/c1-16(2)12-19(23)17-6-5-10-21(13-17)14-25-15-22-11-4-3-7-18(22)8-9-20-24/h3-7,9-11,13,16H,8,12,14-15H2,1-2H3/q+1/p+1/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.461 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -1.53602	SlogP: 2.65747	Reactive groups: 0

Topological Properties
Globularity: 0.100698	Sterimol/B1: 3.31251	Sterimol/B2: 4.79487	Sterimol/B3: 5.71751
Sterimol/B4: 6.11888	Sterimol/L: 17.6615

Surface and Volume Properties
Accessible surface: 659.576	Positive charged surface: 474.923	Negative charged surface: 184.653	Volume: 346.25
Hydrophobic surface: 444.353	Hydrophilic surface: 215.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.