MMsINC Database Search


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MMsINC code: MMs03851089

Type: Neutral
Formula: C₁₉H₂₃N₂O+

SMILES:

OC(C)c1[n+](c2c([nH]1)cccc2)Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C19H22N2O/c1-13(2)16-10-8-15(9-11-16)12-21-18-7-5-4-6-17(18)20-19(21)14(3)22/h4-11,13-14,22H,12H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1263 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -4.87651	SlogP: 4.0423	Reactive groups: 0

Topological Properties
Globularity: 0.134474	Sterimol/B1: 3.52958	Sterimol/B2: 4.32769	Sterimol/B3: 5.6473
Sterimol/B4: 6.04212	Sterimol/L: 14.0967

Surface and Volume Properties
Accessible surface: 555.092	Positive charged surface: 356.685	Negative charged surface: 198.407	Volume: 313
Hydrophobic surface: 412.498	Hydrophilic surface: 142.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.