MMsINC Database Search


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MMsINC code: MMs02855126

Type: Ionized
Formula: C₁₉H₂₃N₂O+

SMILES:

O(C)c1cc2c(n(c(C)c2C[NH+](C)C)-c2ccccc2)cc1

InChI:

InChI=1/C19H22N2O/c1-14-18(13-20(2)3)17-12-16(22-4)10-11-19(17)21(14)15-8-6-5-7-9-15/h5-12H,13H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9982 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -3.60348	SlogP: 2.85842	Reactive groups: 0

Topological Properties
Globularity: 0.0918503	Sterimol/B1: 2.43901	Sterimol/B2: 2.48949	Sterimol/B3: 4.48317
Sterimol/B4: 10.3814	Sterimol/L: 14.1393

Surface and Volume Properties
Accessible surface: 560.478	Positive charged surface: 413.805	Negative charged surface: 143.878	Volume: 319.5
Hydrophobic surface: 498.287	Hydrophilic surface: 62.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02855125
PUBCHEM-ZINC02019497