MMsINC Database Search


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MMsINC code: MMs03238627

Type: Neutral
Formula: C₂₅H₂₅N₂+

SMILES:

[n+]1(c2c(cccc2)c(cc1)\C=C\C=C/1\N(c2c(C=C\1)cccc2)CC)CC

InChI:

InChI=1/C25H25N2/c1-3-26-19-18-20(23-13-6-8-15-25(23)26)11-9-12-22-17-16-21-10-5-7-14-24(21)27(22)4-2/h5-19H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.065 kcal/mol

Physical Properties
Molecular Weight: 353.489 g/mol	logS: -6.21163	SlogP: 5.864	Reactive groups: 0

Topological Properties
Globularity: 0.0146418	Sterimol/B1: 2.04026	Sterimol/B2: 2.86421	Sterimol/B3: 3.81411
Sterimol/B4: 7.6329	Sterimol/L: 18.8186

Surface and Volume Properties
Accessible surface: 659.369	Positive charged surface: 401.525	Negative charged surface: 251.602	Volume: 376.125
Hydrophobic surface: 577.766	Hydrophilic surface: 81.603

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: 1

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Ions/Tautomers related molecules: no related molecules available.