MMsINC Database Search


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MMsINC code: MMs01970450

Type: Neutral
Formula: C₁₈H₁₉N₂+

SMILES:

[n+]1(ccc(cc1)\C=C\c1c2cc(ccc2[nH]c1C)C)C

InChI:

InChI=1/C18H18N2/c1-13-4-7-18-17(12-13)16(14(2)19-18)6-5-15-8-10-20(3)11-9-15/h4-12H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1395 kcal/mol

Physical Properties
Molecular Weight: 263.364 g/mol	logS: -3.6343	SlogP: 4.13884	Reactive groups: 0

Topological Properties
Globularity: 0.0349696	Sterimol/B1: 2.05853	Sterimol/B2: 2.94337	Sterimol/B3: 3.19481
Sterimol/B4: 8.78847	Sterimol/L: 16.0069

Surface and Volume Properties
Accessible surface: 544.566	Positive charged surface: 372.579	Negative charged surface: 166.079	Volume: 284.5
Hydrophobic surface: 457.923	Hydrophilic surface: 86.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.