MMsINC Database Search


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MMsINC code: MMs00287304

Type: Neutral
Formula: C₁₄H₂₃N₂O₂+

SMILES:

Oc1cc(NC(=O)C[N+](CC)(CC)CC)ccc1

InChI:

InChI=1/C14H22N2O2/c1-4-16(5-2,6-3)11-14(18)15-12-8-7-9-13(17)10-12/h7-10H,4-6,11H2,1-3H3,(H-,15,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.28 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -1.97416	SlogP: 2.2072	Reactive groups: 0

Topological Properties
Globularity: 0.114046	Sterimol/B1: 2.89756	Sterimol/B2: 3.90638	Sterimol/B3: 4.40986
Sterimol/B4: 4.72953	Sterimol/L: 14.6172

Surface and Volume Properties
Accessible surface: 485.478	Positive charged surface: 336.559	Negative charged surface: 148.919	Volume: 260
Hydrophobic surface: 332.898	Hydrophilic surface: 152.58

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