MMsINC Database Search


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

MMsINC code: MMs00610981

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ccc(Nc2ccccc2)cc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H20N2O/c1-15-8-9-17(14-16(15)2)21(24)23-20-12-10-19(11-13-20)22-18-6-4-3-5-7-18/h3-14,22H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.903 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.92303	SlogP: 5.29934	Reactive groups: 0

Topological Properties
Globularity: 0.0143272	Sterimol/B1: 2.73936	Sterimol/B2: 2.96146	Sterimol/B3: 2.97319
Sterimol/B4: 5.54564	Sterimol/L: 19.4137

Surface and Volume Properties
Accessible surface: 604.062	Positive charged surface: 347.554	Negative charged surface: 256.509	Volume: 324.5
Hydrophobic surface: 547.168	Hydrophilic surface: 56.894

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.