MMsINC Database Search


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

MMsINC code: MMs00630336

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O=C(Nc1ccccc1NC(=O)CCC)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.63 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -6.15919	SlogP: 4.8307	Reactive groups: 0

Topological Properties
Globularity: 0.0141854	Sterimol/B1: 2.60605	Sterimol/B2: 2.81612	Sterimol/B3: 2.95039
Sterimol/B4: 9.03705	Sterimol/L: 18.297

Surface and Volume Properties
Accessible surface: 610.982	Positive charged surface: 361.977	Negative charged surface: 238.653	Volume: 330.875
Hydrophobic surface: 527.977	Hydrophilic surface: 83.005

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.