MMsINC Database Search


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MMsINC code: MMs02304459

Type: Neutral
Formula: C₂₅H₂₈N₂+2

SMILES:

[n+]1(cc2c(cc1C)cccc2)CCCCC[n+]1cc2c(cc1C)cccc2

InChI:

InChI=1/C25H28N2/c1-20-16-22-10-4-6-12-24(22)18-26(20)14-8-3-9-15-27-19-25-13-7-5-11-23(25)17-21(27)2/h4-7,10-13,16-19H,3,8-9,14-15H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.574 kcal/mol

Physical Properties
Molecular Weight: 356.513 g/mol	logS: -5.39003	SlogP: 5.58814	Reactive groups: 0

Topological Properties
Globularity: 0.0699912	Sterimol/B1: 2.40787	Sterimol/B2: 3.06999	Sterimol/B3: 4.72438
Sterimol/B4: 7.50422	Sterimol/L: 20.278

Surface and Volume Properties
Accessible surface: 668.312	Positive charged surface: 433.039	Negative charged surface: 215.134	Volume: 382
Hydrophobic surface: 623.077	Hydrophilic surface: 45.235

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.