MMsINC Database Search


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

MMsINC code: MMs01892220

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O1Cc2c(CC1(C)C)c(C#N)c(nc2C)NCCc1ccccc1

InChI:

InChI=1/C20H23N3O/c1-14-18-13-24-20(2,3)11-16(18)17(12-21)19(23-14)22-10-9-15-7-5-4-6-8-15/h4-8H,9-11,13H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6976 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -3.68264	SlogP: 4.03394	Reactive groups: 0

Topological Properties
Globularity: 0.0525653	Sterimol/B1: 1.969	Sterimol/B2: 3.27474	Sterimol/B3: 4.04957
Sterimol/B4: 8.74559	Sterimol/L: 18.2399

Surface and Volume Properties
Accessible surface: 608.203	Positive charged surface: 390.558	Negative charged surface: 217.645	Volume: 332
Hydrophobic surface: 464.816	Hydrophilic surface: 143.387

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.