MMsINC Database Search


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

MMsINC code: MMs01384577

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O(c1ccc(cc1)CC)c1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C21H17N3O/c1-2-15-9-11-17(12-10-15)25-21-18-7-3-4-8-19(18)23-20(24-21)16-6-5-13-22-14-16/h3-14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.41 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.64505	SlogP: 5.04647	Reactive groups: 0

Topological Properties
Globularity: 0.0503201	Sterimol/B1: 3.42123	Sterimol/B2: 3.79852	Sterimol/B3: 5.08129
Sterimol/B4: 7.44019	Sterimol/L: 15.9888

Surface and Volume Properties
Accessible surface: 576.949	Positive charged surface: 365.228	Negative charged surface: 202.243	Volume: 324.375
Hydrophobic surface: 513.136	Hydrophilic surface: 63.813

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.