MMsINC Database Search


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

MMsINC code: MMs00473859

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C(NCC(=O)Nc1ccc(cc1)C)C1NCc2c(C1)cccc2

InChI:

InChI=1/C19H21N3O2/c1-13-6-8-16(9-7-13)22-18(23)12-21-19(24)17-10-14-4-2-3-5-15(14)11-20-17/h2-9,17,20H,10-12H2,1H3,(H,21,24)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6543 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.95217	SlogP: 2.03059	Reactive groups: 0

Topological Properties
Globularity: 0.0246268	Sterimol/B1: 2.83933	Sterimol/B2: 3.24777	Sterimol/B3: 3.87724
Sterimol/B4: 6.1417	Sterimol/L: 19.4654

Surface and Volume Properties
Accessible surface: 610.897	Positive charged surface: 392.662	Negative charged surface: 218.236	Volume: 320.25
Hydrophobic surface: 489.022	Hydrophilic surface: 121.875

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