MMsINC Database Search


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MMsINC code: MMs01411572

Type: Neutral
Formula: C₁₆H₁₈N₃+

SMILES:

[n+]1(ccccc1NCCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C16H17N3/c1-19-11-5-4-8-16(19)17-10-9-13-12-18-15-7-3-2-6-14(13)15/h2-8,11-12,18H,9-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7561 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -2.22335	SlogP: 3.00617	Reactive groups: 0

Topological Properties
Globularity: 0.10997	Sterimol/B1: 2.57228	Sterimol/B2: 2.74122	Sterimol/B3: 4.84662
Sterimol/B4: 5.66278	Sterimol/L: 15.0445

Surface and Volume Properties
Accessible surface: 514.217	Positive charged surface: 353.892	Negative charged surface: 156.267	Volume: 265.125
Hydrophobic surface: 408.445	Hydrophilic surface: 105.772

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.