MMsINC Database Search


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

MMsINC code: MMs01621488

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NC1CCCCC1)Cc1ccc(cc1)C

InChI:

InChI=1/C19H26N2O2/c1-14-7-9-15(10-8-14)12-21-13-16(11-18(21)22)19(23)20-17-5-3-2-4-6-17/h7-10,16-17H,2-6,11-13H2,1H3,(H,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5995 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -3.32989	SlogP: 3.05882	Reactive groups: 0

Topological Properties
Globularity: 0.0787498	Sterimol/B1: 2.37096	Sterimol/B2: 3.12653	Sterimol/B3: 4.36948
Sterimol/B4: 7.29112	Sterimol/L: 17.6004

Surface and Volume Properties
Accessible surface: 601.402	Positive charged surface: 424.959	Negative charged surface: 176.443	Volume: 325.125
Hydrophobic surface: 525.788	Hydrophilic surface: 75.614

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.