MMsINC Database Search


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MMsINC code: MMs01889514

Type: Neutral
Formula: C₂₂H₂₈N₃+

SMILES:

[NH+]1(Cc2ccccc2)C2(C(CC3CCCCC13C#N)CCCC2)C#N

InChI:

InChI=1/C22H27N3/c23-16-21-12-6-4-10-19(21)14-20-11-5-7-13-22(20,17-24)25(21)15-18-8-2-1-3-9-18/h1-3,8-9,19-20H,4-7,10-15H2/p+1/t19-,20+,21-,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5664 kcal/mol

Physical Properties
Molecular Weight: 334.487 g/mol	logS: -5.02869	SlogP: 3.64677	Reactive groups: 0

Topological Properties
Globularity: 0.211038	Sterimol/B1: 3.17306	Sterimol/B2: 4.58355	Sterimol/B3: 6.02559
Sterimol/B4: 6.27179	Sterimol/L: 12.5069

Surface and Volume Properties
Accessible surface: 541.405	Positive charged surface: 374.538	Negative charged surface: 166.868	Volume: 356.375
Hydrophobic surface: 475.507	Hydrophilic surface: 65.898

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01889515
IBS-ZINC04728608