MMsINC Database Search


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

MMsINC code: MMs02184472

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)\C=C\c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C22H22N2O3/c1-4-24-18-8-6-5-7-17(18)21(26)20(22(24)27)19(25)14-11-15-9-12-16(13-10-15)23(2)3/h5-14,26H,4H2,1-3H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.507 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.65256	SlogP: 3.6707	Reactive groups: 1

Topological Properties
Globularity: 0.0100894	Sterimol/B1: 2.0676	Sterimol/B2: 2.56209	Sterimol/B3: 3.41803
Sterimol/B4: 8.07166	Sterimol/L: 19.4274

Surface and Volume Properties
Accessible surface: 626.255	Positive charged surface: 416.269	Negative charged surface: 209.985	Volume: 356.625
Hydrophobic surface: 531.168	Hydrophilic surface: 95.087

Pharmacophoric Properties
Hydrogen bond donors: 2	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.