MMsINC Database Search


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MMsINC code: MMs01892096

Type: Neutral
Formula: C₁₄H₁₈N₃+

SMILES:

[n+]1(ccccc1\N=C/1\N(C=CC=C\1)CC)CC

InChI:

InChI=1/C14H18N3/c1-3-16-11-7-5-9-13(16)15-14-10-6-8-12-17(14)4-2/h5-12H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2992 kcal/mol

Physical Properties
Molecular Weight: 228.319 g/mol	logS: -2.08014	SlogP: 2.6958	Reactive groups: 0

Topological Properties
Globularity: 0.284808	Sterimol/B1: 2.25032	Sterimol/B2: 3.50874	Sterimol/B3: 5.59576
Sterimol/B4: 5.87671	Sterimol/L: 11.9642

Surface and Volume Properties
Accessible surface: 464.839	Positive charged surface: 311.964	Negative charged surface: 152.875	Volume: 246
Hydrophobic surface: 389.935	Hydrophilic surface: 74.904

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