MMsINC Database Search


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MMsINC code: MMs02774640

Type: Neutral
Formula: C₂₅H₂₂N₃+

SMILES:

[n+]1(c2c(n(c1C)-c1ccccc1)cc(cc2)-c1nc2c(cc1)cccc2)CC

InChI:

InChI=1/C25H22N3/c1-3-27-18(2)28(21-10-5-4-6-11-21)25-17-20(14-16-24(25)27)23-15-13-19-9-7-8-12-22(19)26-23/h4-17H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.333 kcal/mol

Physical Properties
Molecular Weight: 364.472 g/mol	logS: -6.69529	SlogP: 5.72792	Reactive groups: 0

Topological Properties
Globularity: 0.0395157	Sterimol/B1: 2.29438	Sterimol/B2: 2.62425	Sterimol/B3: 4.43807
Sterimol/B4: 10.2858	Sterimol/L: 16.5898

Surface and Volume Properties
Accessible surface: 645.654	Positive charged surface: 378.952	Negative charged surface: 255.054	Volume: 373.5
Hydrophobic surface: 579.353	Hydrophilic surface: 66.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.