MMsINC Database Search


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MMsINC code: MMs03176173

Type: Neutral
Formula: C₂₁H₂₈N₂+2

SMILES:

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

InChI:

InChI=1/C21H28N2/c1-5-22(18-10-13-19-11-8-7-9-12-19)20-14-16-21(17-15-20)23(3,4)6-2/h7-18H,5-6H2,1-4H3/q+2/b13-10+,22-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.242 kcal/mol

Physical Properties
Molecular Weight: 308.469 g/mol	logS: -4.13651	SlogP: 4.7215	Reactive groups: 0

Topological Properties
Globularity: 0.0925266	Sterimol/B1: 2.44577	Sterimol/B2: 2.55257	Sterimol/B3: 4.7347
Sterimol/B4: 10.8321	Sterimol/L: 14.8868

Surface and Volume Properties
Accessible surface: 598.028	Positive charged surface: 422.112	Negative charged surface: 175.916	Volume: 346
Hydrophobic surface: 509.898	Hydrophilic surface: 88.13

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.