MMsINC Database Search


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

MMsINC code: MMs02095161

Type: Neutral
Formula: C₂₃H₂₇NO₃

SMILES:

O(C(=O)C1CCCCC1)c1ccc(cc1)CC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C23H27NO3/c1-16-12-17(2)14-20(13-16)24-22(25)15-18-8-10-21(11-9-18)27-23(26)19-6-4-3-5-7-19/h8-14,19H,3-7,15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6416 kcal/mol

Physical Properties
Molecular Weight: 365.473 g/mol	logS: -6.56486	SlogP: 4.97031	Reactive groups: 0

Topological Properties
Globularity: 0.0327907	Sterimol/B1: 2.18355	Sterimol/B2: 4.02899	Sterimol/B3: 5.24909
Sterimol/B4: 5.55633	Sterimol/L: 21.6939

Surface and Volume Properties
Accessible surface: 690.221	Positive charged surface: 472.95	Negative charged surface: 217.271	Volume: 373.75
Hydrophobic surface: 627.725	Hydrophilic surface: 62.496

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.