MMsINC Database Search


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MMsINC code: MMs02805375

Type: Neutral
Formula: C₁₈H₁₉N₂O₃+

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1C(O)c1ccc[n+](c1)C)CC

InChI:

InChI=1/C18H18N2O3/c1-3-23-18(22)16-15(13-8-4-5-9-14(13)19-16)17(21)12-7-6-10-20(2)11-12/h4-11,17,21H,3H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8985 kcal/mol

Physical Properties
Molecular Weight: 311.361 g/mol	logS: -2.68704	SlogP: 2.7055	Reactive groups: 0

Topological Properties
Globularity: 0.129006	Sterimol/B1: 3.35126	Sterimol/B2: 4.67873	Sterimol/B3: 6.51429
Sterimol/B4: 6.73723	Sterimol/L: 14.2348

Surface and Volume Properties
Accessible surface: 566.875	Positive charged surface: 390.31	Negative charged surface: 172.173	Volume: 304.25
Hydrophobic surface: 403.91	Hydrophilic surface: 162.965

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