MMsINC Database Search


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

MMsINC code: MMs00588611

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.658 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.61256	SlogP: 3.05774	Reactive groups: 0

Topological Properties
Globularity: 0.0598782	Sterimol/B1: 2.06155	Sterimol/B2: 3.57765	Sterimol/B3: 4.02028
Sterimol/B4: 7.75633	Sterimol/L: 16.3106

Surface and Volume Properties
Accessible surface: 560.714	Positive charged surface: 343.865	Negative charged surface: 216.849	Volume: 297.625
Hydrophobic surface: 463.573	Hydrophilic surface: 97.141

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.