MMsINC Database Search


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MMsINC code: MMs01725440

Type: Neutral
Formula: C₂₀H₂₄N+

SMILES:

[N+]1(CCC(CC1)=C(c1ccccc1)c1ccccc1)(C)C

InChI:

InChI=1/C20H24N/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.831 kcal/mol

Physical Properties
Molecular Weight: 278.419 g/mol	logS: -3.64498	SlogP: 4.17599	Reactive groups: 0

Topological Properties
Globularity: 0.187009	Sterimol/B1: 2.11515	Sterimol/B2: 5.17129	Sterimol/B3: 5.92614
Sterimol/B4: 6.26275	Sterimol/L: 11.9686

Surface and Volume Properties
Accessible surface: 532.229	Positive charged surface: 379.183	Negative charged surface: 153.047	Volume: 306.875
Hydrophobic surface: 488.65	Hydrophilic surface: 43.579

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.