MMsINC Database Search


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

MMsINC code: MMs00121799

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)C2C1CCc1[nH]c3c(c12)cccc3

InChI:

InChI=1/C21H18N2O2/c24-20-15-10-11-17-18(14-8-4-5-9-16(14)22-17)19(15)21(25)23(20)12-13-6-2-1-3-7-13/h1-9,15,19,22H,10-12H2/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5456 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -4.25004	SlogP: 3.64927	Reactive groups: 0

Topological Properties
Globularity: 0.0821868	Sterimol/B1: 3.40464	Sterimol/B2: 3.98225	Sterimol/B3: 4.20066
Sterimol/B4: 6.30433	Sterimol/L: 15.7045

Surface and Volume Properties
Accessible surface: 553.502	Positive charged surface: 338.344	Negative charged surface: 210.706	Volume: 314.375
Hydrophobic surface: 479.055	Hydrophilic surface: 74.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.