MMsINC Database Search


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MMsINC code: MMs00075027

Type: Ionized
Formula: C₁₅H₂₁N₂O+

SMILES:

Oc1c2c(nc(C)c1C[NH+](CC)CC)cccc2

InChI:

InChI=1/C15H20N2O/c1-4-17(5-2)10-13-11(3)16-14-9-7-6-8-12(14)15(13)18/h6-9H,4-5,10H2,1-3H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6985 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -2.42634	SlogP: 1.93992	Reactive groups: 0

Topological Properties
Globularity: 0.179279	Sterimol/B1: 2.19294	Sterimol/B2: 3.6124	Sterimol/B3: 6.36835
Sterimol/B4: 6.63606	Sterimol/L: 13.3914

Surface and Volume Properties
Accessible surface: 491.976	Positive charged surface: 342.405	Negative charged surface: 143.624	Volume: 264
Hydrophobic surface: 403.984	Hydrophilic surface: 87.992

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00075026
ASINEX-ZINC00101502