MMsINC Database Search


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

MMsINC code: MMs03959870

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

o1cccc1C(=O)Nc1cc(ccc1N1CCN(CC1)CC)C(OC)=O

InChI:

InChI=1/C19H23N3O4/c1-3-21-8-10-22(11-9-21)16-7-6-14(19(24)25-2)13-15(16)20-18(23)17-5-4-12-26-17/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.69 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -3.78952	SlogP: 2.4604	Reactive groups: 0

Topological Properties
Globularity: 0.0624382	Sterimol/B1: 2.77654	Sterimol/B2: 4.32023	Sterimol/B3: 4.53594
Sterimol/B4: 10.23	Sterimol/L: 16.8184

Surface and Volume Properties
Accessible surface: 642.475	Positive charged surface: 452.398	Negative charged surface: 190.077	Volume: 343.75
Hydrophobic surface: 524.472	Hydrophilic surface: 118.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03959871
VITASM-ZINC04711685