MMsINC Database Search


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

MMsINC code: MMs01952267

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCc1cccnc1)c1cc(n(c1C)-c1ccc(cc1)C)C

InChI:

InChI=1/C20H21N3O/c1-14-6-8-18(9-7-14)23-15(2)11-19(16(23)3)20(24)22-13-17-5-4-10-21-12-17/h4-12H,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5666 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.30256	SlogP: 3.99396	Reactive groups: 0

Topological Properties
Globularity: 0.0449423	Sterimol/B1: 3.45777	Sterimol/B2: 3.82679	Sterimol/B3: 4.31896
Sterimol/B4: 5.06689	Sterimol/L: 19.1276

Surface and Volume Properties
Accessible surface: 611.202	Positive charged surface: 394.388	Negative charged surface: 216.814	Volume: 329.25
Hydrophobic surface: 545.355	Hydrophilic surface: 65.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.