MMsINC Database Search


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

MMsINC code: MMs00447208

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

OC(C(=O)NC(C)c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO2/c1-17(18-11-5-2-6-12-18)23-21(24)22(25,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,25H,1H3,(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.563 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.19148	SlogP: 4.2069	Reactive groups: 0

Topological Properties
Globularity: 0.179707	Sterimol/B1: 2.19467	Sterimol/B2: 5.28152	Sterimol/B3: 6.03479
Sterimol/B4: 6.29969	Sterimol/L: 14.9657

Surface and Volume Properties
Accessible surface: 598.016	Positive charged surface: 334.55	Negative charged surface: 263.465	Volume: 338
Hydrophobic surface: 538.562	Hydrophilic surface: 59.454

Pharmacophoric Properties
Hydrogen bond donors: 2	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.