MMsINC Database Search


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MMsINC code: MMs02498038

Type: Neutral
Formula: C₁₇H₂₀N₃+

SMILES:

[NH2+](CCNc1c2c(nc3c1cccc3)cccc2)CC

InChI:

InChI=1/C17H19N3/c1-2-18-11-12-19-17-13-7-3-5-9-15(13)20-16-10-6-4-8-14(16)17/h3-10,18H,2,11-12H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8581 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -3.68632	SlogP: 2.3832	Reactive groups: 0

Topological Properties
Globularity: 0.0507192	Sterimol/B1: 2.36935	Sterimol/B2: 4.1565	Sterimol/B3: 5.66478
Sterimol/B4: 6.74335	Sterimol/L: 15.2688

Surface and Volume Properties
Accessible surface: 541.66	Positive charged surface: 365.693	Negative charged surface: 165.901	Volume: 282.375
Hydrophobic surface: 434.897	Hydrophilic surface: 106.763

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:

Ions/Tautomers related molecules

MMs02498039
NCID-ZINC05807766