MMsINC Database Search


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MMsINC code: MMs03887536

Type: Neutral
Formula: C₁₉H₂₃N₂O+

SMILES:

O(C)c1ccc(cc1)-c1[n+](c2c([nH]1)cccc2)CCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3484 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -5.96966	SlogP: 4.4435	Reactive groups: 0

Topological Properties
Globularity: 0.0957344	Sterimol/B1: 2.43594	Sterimol/B2: 2.43796	Sterimol/B3: 4.35983
Sterimol/B4: 9.21424	Sterimol/L: 15.8881

Surface and Volume Properties
Accessible surface: 554.136	Positive charged surface: 390.149	Negative charged surface: 163.987	Volume: 312.75
Hydrophobic surface: 464.531	Hydrophilic surface: 89.605

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