MMsINC Database Search


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

MMsINC code: MMs02945055

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CCCCN1C=Nc2c(cccc2)C1=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H22N2O2/c1-15-9-10-17(13-16(15)2)24-12-6-5-11-22-14-21-19-8-4-3-7-18(19)20(22)23/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7646 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -5.17784	SlogP: 4.27824	Reactive groups: 0

Topological Properties
Globularity: 0.0365963	Sterimol/B1: 2.29325	Sterimol/B2: 3.49317	Sterimol/B3: 4.26267
Sterimol/B4: 5.97924	Sterimol/L: 19.9767

Surface and Volume Properties
Accessible surface: 621.298	Positive charged surface: 399.502	Negative charged surface: 221.796	Volume: 328.125
Hydrophobic surface: 549.017	Hydrophilic surface: 72.281

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.