MMsINC Database Search


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

MMsINC code: MMs00093697

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCc1ccccc1)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C20H21N3O/c1-3-16-17(4-2)23-19-12-15(10-11-18(19)22-16)20(24)21-13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9919 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.62843	SlogP: 3.95094	Reactive groups: 0

Topological Properties
Globularity: 0.0386399	Sterimol/B1: 2.19873	Sterimol/B2: 2.88593	Sterimol/B3: 4.63389
Sterimol/B4: 6.4621	Sterimol/L: 18.2113

Surface and Volume Properties
Accessible surface: 606.405	Positive charged surface: 372.877	Negative charged surface: 233.527	Volume: 324.5
Hydrophobic surface: 486.742	Hydrophilic surface: 119.663

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.