MMsINC Database Search


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MMsINC code: MMs00829149

Type: Ionized
Formula: C₁₉H₂₃N₂O+

SMILES:

O(C)c1cc2c(n(Cc3ccccc3)c(C)c2CC[NH3+])cc1

InChI:

InChI=1/C19H22N2O/c1-14-17(10-11-20)18-12-16(22-2)8-9-19(18)21(14)13-15-6-4-3-5-7-15/h3-9,12H,10-11,13,20H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9947 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -3.40246	SlogP: 3.05739	Reactive groups: 0

Topological Properties
Globularity: 0.108057	Sterimol/B1: 3.22825	Sterimol/B2: 3.90993	Sterimol/B3: 4.37005
Sterimol/B4: 8.46941	Sterimol/L: 14.4948

Surface and Volume Properties
Accessible surface: 564.476	Positive charged surface: 413.2	Negative charged surface: 147.083	Volume: 316.125
Hydrophobic surface: 463.273	Hydrophilic surface: 101.203

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:

MMs00829148
CHEMDIV-ZINC00000998