MMsINC Database Search


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

MMsINC code: MMs02189872

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(C(NC(=O)c1ccccc1)N1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H22N2O2/c23-18(16-10-4-1-5-11-16)19(22-14-8-3-9-15-22)21-20(24)17-12-6-2-7-13-17/h1-2,4-7,10-13,19H,3,8-9,14-15H2,(H,21,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2031 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.16303	SlogP: 3.1113	Reactive groups: 0

Topological Properties
Globularity: 0.130179	Sterimol/B1: 3.30568	Sterimol/B2: 3.54586	Sterimol/B3: 4.44503
Sterimol/B4: 7.31475	Sterimol/L: 16.5062

Surface and Volume Properties
Accessible surface: 575.381	Positive charged surface: 345.571	Negative charged surface: 229.809	Volume: 323
Hydrophobic surface: 519.544	Hydrophilic surface: 55.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.