MMsINC Database Search


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

MMsINC code: MMs00749585

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(CCCCN(C(=O)C)c2ccc(cc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O3/c1-15-9-11-17(12-10-15)22(16(2)24)13-5-6-14-23-20(25)18-7-3-4-8-19(18)21(23)26/h3-4,7-12H,5-6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9806 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.70999	SlogP: 3.42432	Reactive groups: 0

Topological Properties
Globularity: 0.0451168	Sterimol/B1: 2.33023	Sterimol/B2: 3.32204	Sterimol/B3: 3.9551
Sterimol/B4: 8.85661	Sterimol/L: 19.1959

Surface and Volume Properties
Accessible surface: 638.595	Positive charged surface: 378.051	Negative charged surface: 260.544	Volume: 348.25
Hydrophobic surface: 526.729	Hydrophilic surface: 111.866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.