MMsINC Database Search


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MMsINC code: MMs02617617

Type: Ionized
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O1CC[NH+](CC1)CC(O)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H22N2O2/c22-15(13-20-9-11-23-12-10-20)14-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-8,15,22H,9-14H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0875 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -3.37791	SlogP: 1.3369	Reactive groups: 0

Topological Properties
Globularity: 0.0983021	Sterimol/B1: 2.87575	Sterimol/B2: 3.32969	Sterimol/B3: 4.30399
Sterimol/B4: 9.08696	Sterimol/L: 14.6794

Surface and Volume Properties
Accessible surface: 565.619	Positive charged surface: 391.275	Negative charged surface: 163.958	Volume: 317.875
Hydrophobic surface: 513.114	Hydrophilic surface: 52.505

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs02617616
PHARMEK-ZINC00134444