MMsINC Database Search


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

MMsINC code: MMs02596609

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C23H21NO3/c1-17-12-14-20(15-13-17)24-21(25)16-27-23(26)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.661 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.94089	SlogP: 4.30882	Reactive groups: 0

Topological Properties
Globularity: 0.0531583	Sterimol/B1: 3.66862	Sterimol/B2: 4.49039	Sterimol/B3: 5.08457
Sterimol/B4: 5.6043	Sterimol/L: 19.3547

Surface and Volume Properties
Accessible surface: 662.962	Positive charged surface: 388.04	Negative charged surface: 274.922	Volume: 358.25
Hydrophobic surface: 589.896	Hydrophilic surface: 73.066

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.