MMsINC Database Search


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

MMsINC code: MMs00741329

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(NC(CCc1ccccc1)C)C(=O)NCCc1ccccc1

InChI:

InChI=1/C20H24N2O2/c1-16(12-13-17-8-4-2-5-9-17)22-20(24)19(23)21-15-14-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,21,23)(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3674 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.1234	SlogP: 2.48274	Reactive groups: 0

Topological Properties
Globularity: 0.0365692	Sterimol/B1: 2.06275	Sterimol/B2: 2.66785	Sterimol/B3: 4.00218
Sterimol/B4: 8.11817	Sterimol/L: 20.1712

Surface and Volume Properties
Accessible surface: 655.91	Positive charged surface: 398.314	Negative charged surface: 257.596	Volume: 337.25
Hydrophobic surface: 544.328	Hydrophilic surface: 111.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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.