MMsINC Database Search


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

MMsINC code: MMs00609762

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CNc1ccc(O)cc1

InChI:

InChI=1/C20H19NO2/c22-19-10-8-18(9-11-19)21-14-16-6-12-20(13-7-16)23-15-17-4-2-1-3-5-17/h1-13,21-22H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7258 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -4.40557	SlogP: 5.1161	Reactive groups: 0

Topological Properties
Globularity: 0.0284321	Sterimol/B1: 3.56675	Sterimol/B2: 3.57982	Sterimol/B3: 3.82091
Sterimol/B4: 3.9139	Sterimol/L: 20.9355

Surface and Volume Properties
Accessible surface: 604.518	Positive charged surface: 354.576	Negative charged surface: 249.942	Volume: 312.375
Hydrophobic surface: 524.253	Hydrophilic surface: 80.265

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.