MMsINC Database Search


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

MMsINC code: MMs01189504

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(N(Cc1cccnc1)c1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C22H17N3O/c26-22(20-12-4-8-18-9-6-14-24-21(18)20)25(19-10-2-1-3-11-19)16-17-7-5-13-23-15-17/h1-15H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=218.217 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -4.34718	SlogP: 4.7432	Reactive groups: 0

Topological Properties
Globularity: 0.107565	Sterimol/B1: 2.69671	Sterimol/B2: 3.54013	Sterimol/B3: 4.46867
Sterimol/B4: 8.98407	Sterimol/L: 14.5158

Surface and Volume Properties
Accessible surface: 570.346	Positive charged surface: 359.698	Negative charged surface: 205.178	Volume: 328.625
Hydrophobic surface: 517.418	Hydrophilic surface: 52.928

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.