MMsINC Database Search


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MMsINC code: MMs00074470

Type: Neutral
Formula: C₁₈H₂₁N₂O₂+

SMILES:

O(CC(O)Cn1c2c([n+](c1)C)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C18H21N2O2/c1-14-6-5-7-16(10-14)22-12-15(21)11-20-13-19(2)17-8-3-4-9-18(17)20/h3-10,13,15,21H,11-12H2,1-2H3/q+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6091 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -3.68431	SlogP: 2.83972	Reactive groups: 0

Topological Properties
Globularity: 0.0677419	Sterimol/B1: 2.4125	Sterimol/B2: 4.97036	Sterimol/B3: 5.09023
Sterimol/B4: 5.89169	Sterimol/L: 17.2579

Surface and Volume Properties
Accessible surface: 575.224	Positive charged surface: 396.041	Negative charged surface: 179.182	Volume: 306.5
Hydrophobic surface: 485.764	Hydrophilic surface: 89.46

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

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.