MMsINC Database Search


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

MMsINC code: MMs01830670

Type: Neutral
Formula: C₂₄H₃₃N₃O

SMILES:

O(C)c1ccccc1-c1c(CCCCC)c(nc(N)c1C#N)CCCCCC

InChI:

InChI=1/C24H33N3O/c1-4-6-8-10-15-21-18(13-9-7-5-2)23(20(17-25)24(26)27-21)19-14-11-12-16-22(19)28-3/h11-12,14,16H,4-10,13,15H2,1-3H3,(H2,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4624 kcal/mol

Physical Properties
Molecular Weight: 379.548 g/mol	logS: -7.78396	SlogP: 6.06652	Reactive groups: 0

Topological Properties
Globularity: 0.232385	Sterimol/B1: 3.75032	Sterimol/B2: 5.68093	Sterimol/B3: 6.5839
Sterimol/B4: 8.3425	Sterimol/L: 16.9596

Surface and Volume Properties
Accessible surface: 729.224	Positive charged surface: 538.029	Negative charged surface: 190.944	Volume: 411.25
Hydrophobic surface: 548.367	Hydrophilic surface: 180.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.