MMsINC Database Search


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

MMsINC code: MMs01273888

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

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

InChI:

InChI=1/C20H25NO2/c1-4-15(2)17-10-12-19(13-11-17)23-14-20(22)21-16(3)18-8-6-5-7-9-18/h5-13,15-16H,4,14H2,1-3H3,(H,21,22)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0829 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -5.72252	SlogP: 4.5518	Reactive groups: 0

Topological Properties
Globularity: 0.0396428	Sterimol/B1: 2.75399	Sterimol/B2: 3.9424	Sterimol/B3: 4.91216
Sterimol/B4: 5.40012	Sterimol/L: 19.4361

Surface and Volume Properties
Accessible surface: 622.766	Positive charged surface: 391.567	Negative charged surface: 231.199	Volume: 330.5
Hydrophobic surface: 515.693	Hydrophilic surface: 107.073

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

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.