MMsINC Database Search


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

MMsINC code: MMs02612702

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

[nH]1nc(c(c1)-c1nc2c(nc1)cccc2)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H20N4/c1-21(2,3)15-10-8-14(9-11-15)20-16(12-23-25-20)19-13-22-17-6-4-5-7-18(17)24-19/h4-13H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.784 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -5.93006	SlogP: 4.9844	Reactive groups: 0

Topological Properties
Globularity: 0.0677486	Sterimol/B1: 2.18913	Sterimol/B2: 4.87717	Sterimol/B3: 5.76287
Sterimol/B4: 7.48574	Sterimol/L: 13.7645

Surface and Volume Properties
Accessible surface: 555.573	Positive charged surface: 334.802	Negative charged surface: 220.771	Volume: 332
Hydrophobic surface: 384.277	Hydrophilic surface: 171.296

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.