MMsINC Database Search


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

MMsINC code: MMs00838906

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O1Cc2c(CC1(C)C)c(C#N)c(nc2-c1ccccc1)N1CCCC1

InChI:

InChI=1/C21H23N3O/c1-21(2)12-16-17(13-22)20(24-10-6-7-11-24)23-19(18(16)14-25-21)15-8-4-3-5-9-15/h3-5,8-9H,6-7,10-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.277 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.61839	SlogP: 4.33815	Reactive groups: 0

Topological Properties
Globularity: 0.107578	Sterimol/B1: 1.969	Sterimol/B2: 4.5678	Sterimol/B3: 4.58646
Sterimol/B4: 9.17755	Sterimol/L: 14.0082

Surface and Volume Properties
Accessible surface: 578.953	Positive charged surface: 385.929	Negative charged surface: 191.608	Volume: 336.875
Hydrophobic surface: 442.32	Hydrophilic surface: 136.633

Pharmacophoric Properties
Hydrogen bond donors: 0	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.