MMsINC Database Search


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

MMsINC code: MMs03092818

Type: Neutral
Formula: C₂₄H₂₉N₃O₂

SMILES:

O1c2c(ccc(N(CC)CC)c2)C(C(C#N)=C1N)c1ccc(OCCCC)cc1

InChI:

InChI=1/C24H29N3O2/c1-4-7-14-28-19-11-8-17(9-12-19)23-20-13-10-18(27(5-2)6-3)15-22(20)29-24(26)21(23)16-25/h8-13,15,23H,4-7,14,26H2,1-3H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2056 kcal/mol

Physical Properties
Molecular Weight: 391.515 g/mol	logS: -5.96386	SlogP: 4.92988	Reactive groups: 0

Topological Properties
Globularity: 0.124819	Sterimol/B1: 2.70029	Sterimol/B2: 4.24409	Sterimol/B3: 5.05226
Sterimol/B4: 10.2431	Sterimol/L: 18.8334

Surface and Volume Properties
Accessible surface: 714.581	Positive charged surface: 484.15	Negative charged surface: 230.43	Volume: 403.375
Hydrophobic surface: 507.598	Hydrophilic surface: 206.983

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

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.