MMsINC Database Search


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

MMsINC code: MMs00587041

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O(CC(=O)Nc1nc(cc(n1)C)C)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C18H23N3O2/c1-11(2)15-7-6-12(3)8-16(15)23-10-17(22)21-18-19-13(4)9-14(5)20-18/h6-9,11H,10H2,1-5H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.069 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -5.2279	SlogP: 3.54276	Reactive groups: 0

Topological Properties
Globularity: 0.0276072	Sterimol/B1: 2.04749	Sterimol/B2: 3.62053	Sterimol/B3: 3.62809
Sterimol/B4: 8.83251	Sterimol/L: 16.9923

Surface and Volume Properties
Accessible surface: 621.342	Positive charged surface: 420.088	Negative charged surface: 201.253	Volume: 322.625
Hydrophobic surface: 503.4	Hydrophilic surface: 117.942

Pharmacophoric Properties
Hydrogen bond donors: 1	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.