MMsINC Database Search


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

MMsINC code: MMs03076821

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

OC1CNC(Cc2ccccc2)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C19H22N2O2/c22-18-13-20-17(12-15-9-5-2-6-10-15)19(23)21-16(18)11-14-7-3-1-4-8-14/h1-10,16-18,20,22H,11-13H2,(H,21,23)/t16-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.236 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.13509	SlogP: 1.28924	Reactive groups: 0

Topological Properties
Globularity: 0.211628	Sterimol/B1: 2.70245	Sterimol/B2: 3.70679	Sterimol/B3: 4.49344
Sterimol/B4: 7.20392	Sterimol/L: 13.7825

Surface and Volume Properties
Accessible surface: 553.086	Positive charged surface: 338.32	Negative charged surface: 214.766	Volume: 306.75
Hydrophobic surface: 440.358	Hydrophilic surface: 112.728

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.