MMsINC Database Search


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MMsINC code: MMs01691946

Type: Ionized
Formula: C₂₀H₂₂N₃O+

SMILES:

O(CC[NH2+]Cc1c2c(n(c1)CCC#N)cccc2)c1ccccc1

InChI:

InChI=1/C20H21N3O/c21-11-6-13-23-16-17(19-9-4-5-10-20(19)23)15-22-12-14-24-18-7-2-1-3-8-18/h1-5,7-10,16,22H,6,12-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1747 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -3.38891	SlogP: 3.23018	Reactive groups: 0

Topological Properties
Globularity: 0.0958506	Sterimol/B1: 2.94595	Sterimol/B2: 4.65176	Sterimol/B3: 5.41175
Sterimol/B4: 7.20673	Sterimol/L: 17.0956

Surface and Volume Properties
Accessible surface: 639.838	Positive charged surface: 410.992	Negative charged surface: 224.103	Volume: 336.625
Hydrophobic surface: 517.095	Hydrophilic surface: 122.743

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01691945
ENAMINE-ZINC06651107