MMsINC Database Search


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

MMsINC code: MMs03411507

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C1N(c2cccnc2N(c2ncc(cc12)Cc1ccccc1)CC)C

InChI:

InChI=1/C21H20N4O/c1-3-25-19-17(21(26)24(2)18-10-7-11-22-20(18)25)13-16(14-23-19)12-15-8-5-4-6-9-15/h4-11,13-14H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.205 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -3.59103	SlogP: 3.81537	Reactive groups: 0

Topological Properties
Globularity: 0.153531	Sterimol/B1: 2.30993	Sterimol/B2: 2.90956	Sterimol/B3: 6.38225
Sterimol/B4: 6.85105	Sterimol/L: 16.0247

Surface and Volume Properties
Accessible surface: 594.83	Positive charged surface: 408.376	Negative charged surface: 186.454	Volume: 342.25
Hydrophobic surface: 518.442	Hydrophilic surface: 76.388

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.