MMsINC Database Search


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MMsINC code: MMs03282342

Type: Neutral
Formula: C₂₀H₁₈N₃+

SMILES:

[n+]1(nn(c2c1cccc2)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C20H18N3/c1-3-9-17(10-4-1)15-22-19-13-7-8-14-20(19)23(21-22)16-18-11-5-2-6-12-18/h1-14H,15-16H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4288 kcal/mol

Physical Properties
Molecular Weight: 300.385 g/mol	logS: -4.45609	SlogP: 3.9532	Reactive groups: 0

Topological Properties
Globularity: 0.0886412	Sterimol/B1: 2.95503	Sterimol/B2: 3.4679	Sterimol/B3: 4.6342
Sterimol/B4: 7.12032	Sterimol/L: 15.6708

Surface and Volume Properties
Accessible surface: 559.729	Positive charged surface: 330.744	Negative charged surface: 228.985	Volume: 309
Hydrophobic surface: 527.928	Hydrophilic surface: 31.801

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.