MMsINC Database Search


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MMsINC code: MMs00597546

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

O=C(N1CC[NH+](CC1)C(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H22N2O/c1-14(2)19-10-12-20(13-11-19)18(21)17-9-5-7-15-6-3-4-8-16(15)17/h3-9,14H,10-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4481 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -3.97966	SlogP: 1.5889	Reactive groups: 0

Topological Properties
Globularity: 0.140392	Sterimol/B1: 2.09302	Sterimol/B2: 3.86317	Sterimol/B3: 5.78676
Sterimol/B4: 5.9318	Sterimol/L: 14.3628

Surface and Volume Properties
Accessible surface: 528.862	Positive charged surface: 355.712	Negative charged surface: 166.173	Volume: 300.125
Hydrophobic surface: 450.171	Hydrophilic surface: 78.691

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

search links for this molecule:

Parent related molecule:

MMs00597545
CHEMBRIDGE-ZINC00239745