MMsINC Database Search


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

MMsINC code: MMs00647902

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cc(C)c(cc2)C)cc1)C1CCCCC1

InChI:

InChI=1/C22H25NO3/c1-15-8-9-18(14-16(15)2)21(24)23-19-12-10-17(11-13-19)22(25)26-20-6-4-3-5-7-20/h8-14,20H,3-7H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0444 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -6.15558	SlogP: 5.04524	Reactive groups: 0

Topological Properties
Globularity: 0.0165038	Sterimol/B1: 3.1721	Sterimol/B2: 3.22724	Sterimol/B3: 3.27757
Sterimol/B4: 5.12371	Sterimol/L: 21.6779

Surface and Volume Properties
Accessible surface: 661.898	Positive charged surface: 421.129	Negative charged surface: 240.768	Volume: 356.625
Hydrophobic surface: 594.778	Hydrophilic surface: 67.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.