MMsINC Database Search


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MMsINC code: MMs03920273

Type: Neutral
Formula: C₂₄H₂₂N₃+

SMILES:

[n+]1(c2cc(C)c(cc2n(c1)Cc1ccccc1)C)Cc1ccc(cc1)C#N

InChI:

InChI=1/C24H22N3/c1-18-12-23-24(13-19(18)2)27(16-22-10-8-20(14-25)9-11-22)17-26(23)15-21-6-4-3-5-7-21/h3-13,17H,15-16H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6663 kcal/mol

Physical Properties
Molecular Weight: 352.461 g/mol	logS: -6.40278	SlogP: 5.04672	Reactive groups: 0

Topological Properties
Globularity: 0.0990483	Sterimol/B1: 2.29536	Sterimol/B2: 3.05997	Sterimol/B3: 4.80804
Sterimol/B4: 9.2345	Sterimol/L: 17.6692

Surface and Volume Properties
Accessible surface: 634.095	Positive charged surface: 379.816	Negative charged surface: 254.279	Volume: 368.375
Hydrophobic surface: 518.807	Hydrophilic surface: 115.288

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: 1

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Ions/Tautomers related molecules: no related molecules available.