MMsINC Database Search


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

MMsINC code: MMs02175824

Type: Neutral
Formula: C₂₁H₁₇NO

SMILES:

O=C1N(C(C1c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17NO/c23-21-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)22(21)18-14-8-3-9-15-18/h1-15,19-20H/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6322 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -5.10165	SlogP: 4.6538	Reactive groups: 0

Topological Properties
Globularity: 0.13417	Sterimol/B1: 3.07907	Sterimol/B2: 4.16713	Sterimol/B3: 4.63497
Sterimol/B4: 7.73804	Sterimol/L: 14.0528

Surface and Volume Properties
Accessible surface: 550.91	Positive charged surface: 270.766	Negative charged surface: 263.358	Volume: 308.625
Hydrophobic surface: 518.559	Hydrophilic surface: 32.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.