MMsINC Database Search


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

MMsINC code: MMs00267006

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

OC=1c2c(N(CCCCC)C(=O)C=1C(=O)Nc1ccccc1C)cccc2

InChI:

InChI=1/C22H24N2O3/c1-3-4-9-14-24-18-13-8-6-11-16(18)20(25)19(22(24)27)21(26)23-17-12-7-5-10-15(17)2/h5-8,10-13,25H,3-4,9,14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3285 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.50919	SlogP: 4.43962	Reactive groups: 0

Topological Properties
Globularity: 0.0262144	Sterimol/B1: 2.68976	Sterimol/B2: 3.08104	Sterimol/B3: 3.47848
Sterimol/B4: 9.52388	Sterimol/L: 18.234

Surface and Volume Properties
Accessible surface: 640.296	Positive charged surface: 398.872	Negative charged surface: 241.423	Volume: 359.5
Hydrophobic surface: 538.89	Hydrophilic surface: 101.406

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.