MMsINC Database Search


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

MMsINC code: MMs02336685

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(CCC(=O)N1c2c(CC1c1c3c([nH]c1)cccc3)cccc2)CC

InChI:

InChI=1/C21H22N2O2/c1-2-25-12-11-21(24)23-19-10-6-3-7-15(19)13-20(23)17-14-22-18-9-5-4-8-16(17)18/h3-10,14,20,22H,2,11-13H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6192 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.07442	SlogP: 4.32037	Reactive groups: 0

Topological Properties
Globularity: 0.0756255	Sterimol/B1: 2.71779	Sterimol/B2: 3.59855	Sterimol/B3: 3.89423
Sterimol/B4: 9.24591	Sterimol/L: 16.8657

Surface and Volume Properties
Accessible surface: 616.297	Positive charged surface: 396.189	Negative charged surface: 216.851	Volume: 335.125
Hydrophobic surface: 521.796	Hydrophilic surface: 94.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.