MMsINC Database Search


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

MMsINC code: MMs01404531

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)NCc1n(C)c(cc1)C

InChI:

InChI=1/C21H20N2O2/c1-14-11-12-15(23(14)2)13-22-21(24)20-16-7-3-5-9-18(16)25-19-10-6-4-8-17(19)20/h3-12,20H,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0771 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.35533	SlogP: 4.51312	Reactive groups: 0

Topological Properties
Globularity: 0.0750306	Sterimol/B1: 2.57713	Sterimol/B2: 4.49028	Sterimol/B3: 5.00768
Sterimol/B4: 6.77165	Sterimol/L: 16.3488

Surface and Volume Properties
Accessible surface: 597.402	Positive charged surface: 371.099	Negative charged surface: 226.303	Volume: 331.25
Hydrophobic surface: 558.793	Hydrophilic surface: 38.609

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.