MMsINC Database Search


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

MMsINC code: MMs00439010

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1ncccc1)c1ccc(cc1C)C

InChI:

InChI=1/C19H23N3O2/c1-15-6-7-17(16(2)13-15)24-14-19(23)22-11-9-21(10-12-22)18-5-3-4-8-20-18/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.753 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.05994	SlogP: 2.42604	Reactive groups: 0

Topological Properties
Globularity: 0.0378013	Sterimol/B1: 2.49492	Sterimol/B2: 3.28951	Sterimol/B3: 4.1158
Sterimol/B4: 6.65271	Sterimol/L: 18.7717

Surface and Volume Properties
Accessible surface: 612.99	Positive charged surface: 430.14	Negative charged surface: 182.85	Volume: 327.875
Hydrophobic surface: 552.78	Hydrophilic surface: 60.21

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.