MMsINC Database Search


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

MMsINC code: MMs01616182

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H19NO/c23-20(16-17-10-4-1-5-11-17)22-21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,21H,16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.793 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -5.12828	SlogP: 4.23037	Reactive groups: 0

Topological Properties
Globularity: 0.129245	Sterimol/B1: 3.28772	Sterimol/B2: 4.30234	Sterimol/B3: 4.33517
Sterimol/B4: 6.69639	Sterimol/L: 15.7081

Surface and Volume Properties
Accessible surface: 578.403	Positive charged surface: 324.618	Negative charged surface: 253.786	Volume: 314.875
Hydrophobic surface: 552.439	Hydrophilic surface: 25.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.