MMsINC Database Search


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

MMsINC code: MMs01381432

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

O=C(c1ccc(cc1)C(=O)NC(CCCC(C)C)C)c1ccccc1

InChI:

InChI=1/C22H27NO2/c1-16(2)8-7-9-17(3)23-22(25)20-14-12-19(13-15-20)21(24)18-10-5-4-6-11-18/h4-6,10-17H,7-9H2,1-3H3,(H,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3138 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -6.52089	SlogP: 4.8622	Reactive groups: 0

Topological Properties
Globularity: 0.0305938	Sterimol/B1: 2.71185	Sterimol/B2: 3.18087	Sterimol/B3: 3.4519
Sterimol/B4: 8.0879	Sterimol/L: 19.8292

Surface and Volume Properties
Accessible surface: 656.025	Positive charged surface: 404.777	Negative charged surface: 251.248	Volume: 358.125
Hydrophobic surface: 527.363	Hydrophilic surface: 128.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.