MMsINC Database Search


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MMsINC code: MMs01299126

Type: Neutral
Formula: C₁₇H₂₀N₃+

SMILES:

[NH+]=1CCCCCC=1N\N=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H19N3/c1-2-11-17(18-12-5-1)20-19-13-15-9-6-8-14-7-3-4-10-16(14)15/h3-4,6-10,13H,1-2,5,11-12H2,(H,18,20)/p+1/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3019 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -4.35458	SlogP: 1.8164	Reactive groups: 0

Topological Properties
Globularity: 0.0523103	Sterimol/B1: 2.41676	Sterimol/B2: 3.08922	Sterimol/B3: 3.78302
Sterimol/B4: 7.30897	Sterimol/L: 15.1004

Surface and Volume Properties
Accessible surface: 532.021	Positive charged surface: 367.625	Negative charged surface: 153.492	Volume: 280.875
Hydrophobic surface: 470.46	Hydrophilic surface: 61.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules

MMs01299129
ENAMINE-ZINC03185191