MMsINC Database Search


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MMsINC code: MMs01607702

Type: Neutral
Formula: C₂₉H₂₅N₂+

SMILES:

[n+]1(c2c(c3c(cc2)cccc3)ccc1\C=C\c1ccc(N(C)C)cc1)-c1ccccc1

InChI:

InChI=1/C29H25N2/c1-30(2)24-16-12-22(13-17-24)14-18-26-19-20-28-27-11-7-6-8-23(27)15-21-29(28)31(26)25-9-4-3-5-10-25/h3-21H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.733 kcal/mol

Physical Properties
Molecular Weight: 401.533 g/mol	logS: -7.87239	SlogP: 6.5061	Reactive groups: 0

Topological Properties
Globularity: 0.0178511	Sterimol/B1: 3.3808	Sterimol/B2: 3.39783	Sterimol/B3: 3.54377
Sterimol/B4: 8.41453	Sterimol/L: 20.7582

Surface and Volume Properties
Accessible surface: 694.886	Positive charged surface: 422.336	Negative charged surface: 258.912	Volume: 419.125
Hydrophobic surface: 687.515	Hydrophilic surface: 7.371

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.