MMsINC Database Search


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

MMsINC code: MMs01139475

Type: Neutral
Formula: C₁₉H₂₅N₃O₅

SMILES:

O=C1N(CCOC)C(=Nc2c1cccc2)C(NC(=O)CCC(OCC)=O)C

InChI:

InChI=1/C19H25N3O5/c1-4-27-17(24)10-9-16(23)20-13(2)18-21-15-8-6-5-7-14(15)19(25)22(18)11-12-26-3/h5-8,13H,4,9-12H2,1-3H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8883 kcal/mol

Physical Properties
Molecular Weight: 375.425 g/mol	logS: -3.2271	SlogP: 1.6668	Reactive groups: 1

Topological Properties
Globularity: 0.0773502	Sterimol/B1: 3.53819	Sterimol/B2: 5.14723	Sterimol/B3: 5.22609
Sterimol/B4: 6.6057	Sterimol/L: 19.8991

Surface and Volume Properties
Accessible surface: 684.932	Positive charged surface: 495.296	Negative charged surface: 189.636	Volume: 358.875
Hydrophobic surface: 538.095	Hydrophilic surface: 146.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.