MMsINC Database Search


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MMsINC code: MMs02334357

Type: Neutral
Formula: C₂₈H₂₆N₂+2

SMILES:

[n+]1(ccc2c(cccc2)c1Cc1ccc(cc1)Cc1[n+](ccc2c1cccc2)C)C

InChI:

InChI=1/C28H26N2/c1-29-17-15-23-7-3-5-9-25(23)27(29)19-21-11-13-22(14-12-21)20-28-26-10-6-4-8-24(26)16-18-30(28)2/h3-18H,19-20H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.28 kcal/mol

Physical Properties
Molecular Weight: 390.53 g/mol	logS: -6.2753	SlogP: 5.54194	Reactive groups: 0

Topological Properties
Globularity: 0.06115	Sterimol/B1: 2.45886	Sterimol/B2: 3.06591	Sterimol/B3: 4.46271
Sterimol/B4: 8.58754	Sterimol/L: 17.3808

Surface and Volume Properties
Accessible surface: 656.795	Positive charged surface: 431.877	Negative charged surface: 205.799	Volume: 406.5
Hydrophobic surface: 579.326	Hydrophilic surface: 77.469

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: 0

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Ions/Tautomers related molecules: no related molecules available.