MMsINC Database Search


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

MMsINC code: MMs02023500

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C(C(=O)Nc1ccc(cc1)CCCC)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H22N2O2/c1-3-4-7-15-10-12-16(13-11-15)23-21(25)20(24)19-14(2)22-18-9-6-5-8-17(18)19/h5-6,8-13,22H,3-4,7H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4341 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -6.30909	SlogP: 4.64029	Reactive groups: 0

Topological Properties
Globularity: 0.0780887	Sterimol/B1: 2.71139	Sterimol/B2: 3.25733	Sterimol/B3: 5.57346
Sterimol/B4: 6.92173	Sterimol/L: 18.0393

Surface and Volume Properties
Accessible surface: 647.125	Positive charged surface: 384.077	Negative charged surface: 258.718	Volume: 339.375
Hydrophobic surface: 526.64	Hydrophilic surface: 120.485

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