MMsINC Database Search


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

MMsINC code: MMs00520956

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)(C)C)NC(Cc1ccccc1)C

InChI:

InChI=1/C20H26N2O/c1-15(14-16-8-6-5-7-9-16)21-19(23)22-18-12-10-17(11-13-18)20(2,3)4/h5-13,15H,14H2,1-4H3,(H2,21,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7991 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -5.60435	SlogP: 4.73677	Reactive groups: 0

Topological Properties
Globularity: 0.0856935	Sterimol/B1: 1.969	Sterimol/B2: 3.21135	Sterimol/B3: 4.76515
Sterimol/B4: 8.69589	Sterimol/L: 16.2104

Surface and Volume Properties
Accessible surface: 610.454	Positive charged surface: 387.215	Negative charged surface: 223.239	Volume: 334.375
Hydrophobic surface: 496.093	Hydrophilic surface: 114.361

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