MMsINC Database Search


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MMsINC code: MMs03264747

Type: Neutral
Formula: C₂₁H₂₅N₂+

SMILES:

[n+]1(c2c(cc(cc2)C)ccc1-c1ccc(N(CC)CC)cc1)C

InChI:

InChI=1/C21H25N2/c1-5-23(6-2)19-11-8-17(9-12-19)20-14-10-18-15-16(3)7-13-21(18)22(20)4/h7-15H,5-6H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.583 kcal/mol

Physical Properties
Molecular Weight: 305.445 g/mol	logS: -5.29397	SlogP: 4.84512	Reactive groups: 0

Topological Properties
Globularity: 0.0501042	Sterimol/B1: 1.969	Sterimol/B2: 2.89616	Sterimol/B3: 5.37363
Sterimol/B4: 5.45931	Sterimol/L: 17.2506

Surface and Volume Properties
Accessible surface: 577.462	Positive charged surface: 382.287	Negative charged surface: 187.549	Volume: 331.375
Hydrophobic surface: 490.564	Hydrophilic surface: 86.898

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.