MMsINC Database Search


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MMsINC code: MMs00401699

Type: Neutral
Formula: C₁₅H₂₀N₃+

SMILES:

[nH+]1c2c(n(CC=C)c1N1CCCCC1)cccc2

InChI:

InChI=1/C15H19N3/c1-2-10-18-14-9-5-4-8-13(14)16-15(18)17-11-6-3-7-12-17/h2,4-5,8-9H,1,3,6-7,10-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.5233 kcal/mol

Physical Properties
Molecular Weight: 242.346 g/mol	logS: -3.45373	SlogP: 2.8981	Reactive groups: 0

Topological Properties
Globularity: 0.0958816	Sterimol/B1: 2.22189	Sterimol/B2: 2.94802	Sterimol/B3: 3.62997
Sterimol/B4: 8.19294	Sterimol/L: 13.6974

Surface and Volume Properties
Accessible surface: 477.527	Positive charged surface: 349.326	Negative charged surface: 128.201	Volume: 259.375
Hydrophobic surface: 400.97	Hydrophilic surface: 76.557

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00401700
ASINEX-ZINC04906632