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MMsINC code: MMs01583171

Type: Neutral
Formula: C₁₆H₁₈N₃+

SMILES:

[nH+]1c2c(n(CCC)c1-c1ccc(N)cc1)cccc2

InChI:

InChI=1/C16H17N3/c1-2-11-19-15-6-4-3-5-14(15)18-16(19)12-7-9-13(17)10-8-12/h3-10H,2,11,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.517 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -4.60972	SlogP: 3.381	Reactive groups: 0

Topological Properties
Globularity: 0.0816698	Sterimol/B1: 2.19548	Sterimol/B2: 3.20653	Sterimol/B3: 3.41362
Sterimol/B4: 8.88632	Sterimol/L: 14.5722

Surface and Volume Properties
Accessible surface: 501.758	Positive charged surface: 340.877	Negative charged surface: 160.881	Volume: 265
Hydrophobic surface: 373.122	Hydrophilic surface: 128.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

MMs01583172
ENAMINE-ZINC05071999