MMsINC Database Search


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MMsINC code: MMs03025322

Type: Neutral
Formula: C₁₆H₁₈N₃+

SMILES:

[n+]1(c2cc(N)ccc2c2c(cc(N)cc2)c1C)CC

InChI:

InChI=1/C16H17N3/c1-3-19-10(2)15-8-11(17)4-6-13(15)14-7-5-12(18)9-16(14)19/h4-9,18H,3,17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.767 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -3.80328	SlogP: 3.03962	Reactive groups: 0

Topological Properties
Globularity: 0.0361664	Sterimol/B1: 2.05784	Sterimol/B2: 2.34952	Sterimol/B3: 3.87013
Sterimol/B4: 7.9256	Sterimol/L: 13.6034

Surface and Volume Properties
Accessible surface: 481.173	Positive charged surface: 308.655	Negative charged surface: 153.055	Volume: 259.625
Hydrophobic surface: 317.079	Hydrophilic surface: 164.094

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: no related molecules available.