MMsINC Database Search


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MMsINC code: MMs03916590

Type: Neutral
Formula: C₂₁H₂₄N+

SMILES:

[N+](C)(C)(C)c1ccc(cc1)\C=C\C=C\C=C\c1ccccc1

InChI:

InChI=1/C21H24N/c1-22(2,3)21-17-15-20(16-18-21)14-8-5-4-7-11-19-12-9-6-10-13-19/h4-18H,1-3H3/q+1/b5-4+,11-7+,14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.662 kcal/mol

Physical Properties
Molecular Weight: 290.43 g/mol	logS: -6.32153	SlogP: 5.1661	Reactive groups: 0

Topological Properties
Globularity: 0.012525	Sterimol/B1: 2.37522	Sterimol/B2: 4.08815	Sterimol/B3: 4.23154
Sterimol/B4: 4.7739	Sterimol/L: 20.8576

Surface and Volume Properties
Accessible surface: 610.288	Positive charged surface: 388.552	Negative charged surface: 221.735	Volume: 328.125
Hydrophobic surface: 558.008	Hydrophilic surface: 52.28

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.