MMsINC Database Search


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MMsINC code: MMs02452881

Type: Neutral
Formula: C₁₅H₂₀N₃O₂+

SMILES:

O1C(C)C(=CCC1C)\C=N\NC(=O)c1ccc[n+](c1)C

InChI:

InChI=1/C15H19N3O2/c1-11-6-7-13(12(2)20-11)9-16-17-15(19)14-5-4-8-18(3)10-14/h4-5,7-12H,6H2,1-3H3/p+1/b16-9+/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2437 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -1.72496	SlogP: 1.7096	Reactive groups: 0

Topological Properties
Globularity: 0.0167548	Sterimol/B1: 2.5995	Sterimol/B2: 2.85541	Sterimol/B3: 3.28626
Sterimol/B4: 5.30762	Sterimol/L: 18.1162

Surface and Volume Properties
Accessible surface: 549.458	Positive charged surface: 405.731	Negative charged surface: 143.726	Volume: 278.375
Hydrophobic surface: 351.261	Hydrophilic surface: 198.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.