MMsINC Database Search


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MMsINC code: MMs00095612

Type: Neutral
Formula: C₁₆H₁₈N₃+

SMILES:

[nH+]1c2cc(ccc2[nH]c1-c1ccc(N)cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1344 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -5.69109	SlogP: 3.3546	Reactive groups: 0

Topological Properties
Globularity: 0.0340435	Sterimol/B1: 2.27152	Sterimol/B2: 3.05088	Sterimol/B3: 4.84024
Sterimol/B4: 5.07742	Sterimol/L: 16.7223

Surface and Volume Properties
Accessible surface: 512.149	Positive charged surface: 354.48	Negative charged surface: 157.669	Volume: 264.875
Hydrophobic surface: 348.507	Hydrophilic surface: 163.642

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

MMs00095613
ASINEX-ZINC00235553