MMsINC Database Search


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

MMsINC code: MMs00586197

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O1CCN(CC1)c1nc(cc(Oc2ccc(cc2)C(=O)C)n1)C

InChI:

InChI=1/C17H19N3O3/c1-12-11-16(19-17(18-12)20-7-9-22-10-8-20)23-15-5-3-14(4-6-15)13(2)21/h3-6,11H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0137 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.828	SlogP: 2.61652	Reactive groups: 0

Topological Properties
Globularity: 0.0817003	Sterimol/B1: 2.50021	Sterimol/B2: 2.79354	Sterimol/B3: 4.20823
Sterimol/B4: 8.56527	Sterimol/L: 15.0856

Surface and Volume Properties
Accessible surface: 559.62	Positive charged surface: 391.419	Negative charged surface: 168.202	Volume: 301
Hydrophobic surface: 478.127	Hydrophilic surface: 81.493

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.