MMsINC Database Search


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MMsINC code: MMs02360373

Type: Neutral
Formula: C₂₅H₂₃N₂+

SMILES:

[n+]1(ccc(cc1)C)-c1c2CC(c3c(-c2nc2c1cccc2)cccc3)(C)C

InChI:

InChI=1/C25H23N2/c1-17-12-14-27(15-13-17)24-19-9-5-7-11-22(19)26-23-18-8-4-6-10-21(18)25(2,3)16-20(23)24/h4-15H,16H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.662 kcal/mol

Physical Properties
Molecular Weight: 351.473 g/mol	logS: -6.84065	SlogP: 5.32059	Reactive groups: 0

Topological Properties
Globularity: 0.090593	Sterimol/B1: 2.66988	Sterimol/B2: 3.44987	Sterimol/B3: 4.1768
Sterimol/B4: 10.0789	Sterimol/L: 15.4973

Surface and Volume Properties
Accessible surface: 603.74	Positive charged surface: 372.957	Negative charged surface: 223.953	Volume: 360.75
Hydrophobic surface: 540.382	Hydrophilic surface: 63.358

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