MMsINC Database Search


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

MMsINC code: MMs00593763

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C(n1c2cc(C)c(cc2nc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H17N3O2/c1-11-8-16-17(9-12(11)2)21(10-19-16)18(23)14-4-6-15(7-5-14)20-13(3)22/h4-10H,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.999 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -5.01109	SlogP: 3.30004	Reactive groups: 0

Topological Properties
Globularity: 0.0751249	Sterimol/B1: 2.68039	Sterimol/B2: 2.98951	Sterimol/B3: 4.37442
Sterimol/B4: 6.76547	Sterimol/L: 16.8505

Surface and Volume Properties
Accessible surface: 558.819	Positive charged surface: 325.684	Negative charged surface: 233.135	Volume: 297.5
Hydrophobic surface: 446.814	Hydrophilic surface: 112.005

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: no related molecules available.