MMsINC Database Search


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MMsINC code: MMs01221915

Type: Ionized
Formula: C₂₀H₂₄N₃+

SMILES:

[NH+]1(CCC(CC1)Cc1ccccc1)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H23N3/c1-2-6-16(7-3-1)14-17-10-12-23(13-11-17)15-20-21-18-8-4-5-9-19(18)22-20/h1-9,17H,10-15H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2221 kcal/mol

Physical Properties
Molecular Weight: 306.433 g/mol	logS: -4.25499	SlogP: 2.86687	Reactive groups: 0

Topological Properties
Globularity: 0.0725175	Sterimol/B1: 2.25732	Sterimol/B2: 3.17706	Sterimol/B3: 4.76235
Sterimol/B4: 6.72798	Sterimol/L: 17.4513

Surface and Volume Properties
Accessible surface: 595.376	Positive charged surface: 409.848	Negative charged surface: 185.528	Volume: 328.75
Hydrophobic surface: 538.912	Hydrophilic surface: 56.464

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01221913
ENAMINE-ZINC00018945