MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03211504

Type: Neutral
Formula: C₂₄H₂₈N₃+

SMILES:

[N+]=1(c2c(cccc2)C(C)(C)C=1\C=C\c1ccc(N(CCC#N)CC)cc1)C

InChI:

InChI=1/C24H28N3/c1-5-27(18-8-17-25)20-14-11-19(12-15-20)13-16-23-24(2,3)21-9-6-7-10-22(21)26(23)4/h6-7,9-16H,5,8,18H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.565 kcal/mol

Physical Properties
Molecular Weight: 358.509 g/mol	logS: -5.08518	SlogP: 5.14598	Reactive groups: 0

Topological Properties
Globularity: 0.0339286	Sterimol/B1: 2.29209	Sterimol/B2: 2.36006	Sterimol/B3: 4.86831
Sterimol/B4: 8.15308	Sterimol/L: 18.6843

Surface and Volume Properties
Accessible surface: 663.219	Positive charged surface: 427.459	Negative charged surface: 235.76	Volume: 388.375
Hydrophobic surface: 508.09	Hydrophilic surface: 155.129

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.