MMsINC Database Search


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MMsINC code: MMs03300972

Type: Neutral
Formula: C₂₁H₂₅N₂+

SMILES:

[N+]1(CCCCC1c1c2c([nH]c1)cccc2)(Cc1ccccc1)C

InChI:

InChI=1/C21H25N2/c1-23(16-17-9-3-2-4-10-17)14-8-7-13-21(23)19-15-22-20-12-6-5-11-18(19)20/h2-6,9-12,15,21-22H,7-8,13-14,16H2,1H3/q+1/t21-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.439 kcal/mol

Physical Properties
Molecular Weight: 305.445 g/mol	logS: -3.9379	SlogP: 5.4016	Reactive groups: 0

Topological Properties
Globularity: 0.235082	Sterimol/B1: 2.63036	Sterimol/B2: 5.24971	Sterimol/B3: 5.29762
Sterimol/B4: 5.88373	Sterimol/L: 12.985

Surface and Volume Properties
Accessible surface: 534.115	Positive charged surface: 345.749	Negative charged surface: 185.876	Volume: 321.125
Hydrophobic surface: 481.69	Hydrophilic surface: 52.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.