MMsINC Database Search


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MMsINC code: MMs00092728

Type: Ionized
Formula: C₂₀H₂₆N₃O+

SMILES:

OC(CN1CC[NH+](CC1)C)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C20H25N3O/c1-21-10-12-22(13-11-21)14-16(24)15-23-19-8-4-2-6-17(19)18-7-3-5-9-20(18)23/h2-9,16,24H,10-15H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9277 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -3.13316	SlogP: 1.2521	Reactive groups: 0

Topological Properties
Globularity: 0.0918216	Sterimol/B1: 2.21692	Sterimol/B2: 5.16715	Sterimol/B3: 5.79181
Sterimol/B4: 5.92626	Sterimol/L: 16.288

Surface and Volume Properties
Accessible surface: 593.675	Positive charged surface: 427.622	Negative charged surface: 156.199	Volume: 338.875
Hydrophobic surface: 520.87	Hydrophilic surface: 72.805

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

search links for this molecule:

Parent related molecule:

MMs00092727
ASINEX-ZINC00208937