MMsINC Database Search


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MMsINC code: MMs01738888

Type: Neutral
Formula: C₁₈H₂₃N₂O+

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[N+](C)(C)C

InChI:

InChI=1/C18H23N2O/c1-20(2,3)13-14(21)12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,21H,12-13H2,1-3H3/q+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7792 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -2.98044	SlogP: 3.128	Reactive groups: 0

Topological Properties
Globularity: 0.0847966	Sterimol/B1: 2.21997	Sterimol/B2: 4.55332	Sterimol/B3: 4.74716
Sterimol/B4: 7.17128	Sterimol/L: 13.7356

Surface and Volume Properties
Accessible surface: 531.979	Positive charged surface: 364.939	Negative charged surface: 154.555	Volume: 298.25
Hydrophobic surface: 464.675	Hydrophilic surface: 67.304

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