MMsINC Database Search


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MMsINC code: MMs03322245

Type: Ionized
Formula: C₂₀H₂₄N₃+

SMILES:

[NH+]1(CCCCC1)CCNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C20H23N3/c1-6-13-23(14-7-1)15-12-21-20-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)20/h2-5,8-11H,1,6-7,12-15H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8388 kcal/mol

Physical Properties
Molecular Weight: 306.433 g/mol	logS: -4.24421	SlogP: 2.8687	Reactive groups: 0

Topological Properties
Globularity: 0.0659594	Sterimol/B1: 2.6012	Sterimol/B2: 3.31963	Sterimol/B3: 3.86661
Sterimol/B4: 9.72373	Sterimol/L: 15.342

Surface and Volume Properties
Accessible surface: 583.161	Positive charged surface: 407.142	Negative charged surface: 167.005	Volume: 324.25
Hydrophobic surface: 517.89	Hydrophilic surface: 65.271

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03322244
PUBCHEM-ZINC05604843