MMsINC Database Search


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

MMsINC code: MMs01180135

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C1N(Cc2c1cccc2)CC(=O)N(Cc1[nH]cnc1)c1ccccc1C

InChI:

InChI=1/C21H20N4O2/c1-15-6-2-5-9-19(15)25(12-17-10-22-14-23-17)20(26)13-24-11-16-7-3-4-8-18(16)21(24)27/h2-10,14H,11-13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.291 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.12337	SlogP: 3.44012	Reactive groups: 0

Topological Properties
Globularity: 0.127305	Sterimol/B1: 2.42854	Sterimol/B2: 5.34157	Sterimol/B3: 5.7191
Sterimol/B4: 6.25308	Sterimol/L: 15.1597

Surface and Volume Properties
Accessible surface: 597.271	Positive charged surface: 386.087	Negative charged surface: 211.184	Volume: 348.5
Hydrophobic surface: 489.427	Hydrophilic surface: 107.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.