MMsINC Database Search


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MMsINC code: MMs01331158

Type: Neutral
Formula: C₂₁H₁₉N₂+

SMILES:

[n+]12cc(n(c1cccc2)Cc1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H19N2/c1-17-10-12-19(13-11-17)20-16-22-14-6-5-9-21(22)23(20)15-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2728 kcal/mol

Physical Properties
Molecular Weight: 299.397 g/mol	logS: -6.11391	SlogP: 4.51692	Reactive groups: 0

Topological Properties
Globularity: 0.11944	Sterimol/B1: 3.49187	Sterimol/B2: 3.58506	Sterimol/B3: 4.95467
Sterimol/B4: 6.82197	Sterimol/L: 14.7098

Surface and Volume Properties
Accessible surface: 557.031	Positive charged surface: 347.234	Negative charged surface: 209.797	Volume: 313.25
Hydrophobic surface: 502.895	Hydrophilic surface: 54.136

Pharmacophoric Properties
Hydrogen bond donors: 0	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.