MMsINC Database Search


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

MMsINC code: MMs00076537

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CC(=O)NC

InChI:

InChI=1/C18H17N3O2/c1-12-7-9-13(10-8-12)17-14-5-3-4-6-15(14)18(23)21(20-17)11-16(22)19-2/h3-10H,11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.038 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.49985	SlogP: 1.94922	Reactive groups: 0

Topological Properties
Globularity: 0.0552699	Sterimol/B1: 2.55714	Sterimol/B2: 2.97111	Sterimol/B3: 3.52078
Sterimol/B4: 9.48311	Sterimol/L: 15.4455

Surface and Volume Properties
Accessible surface: 564.233	Positive charged surface: 362.56	Negative charged surface: 201.673	Volume: 297.125
Hydrophobic surface: 465.358	Hydrophilic surface: 98.875

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.