MMsINC Database Search


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

MMsINC code: MMs00827629

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1c2c(cc(N=Nc3ccc(N(C)C)cc3)cc2)ccc1C

InChI:

InChI=1/C18H18N4/c1-13-4-5-14-12-16(8-11-18(14)19-13)21-20-15-6-9-17(10-7-15)22(2)3/h4-12H,1-3H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2146 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -4.10702	SlogP: 5.02462	Reactive groups: 0

Topological Properties
Globularity: 0.00435133	Sterimol/B1: 2.51198	Sterimol/B2: 2.51431	Sterimol/B3: 3.88929
Sterimol/B4: 4.56892	Sterimol/L: 19.4123

Surface and Volume Properties
Accessible surface: 577.149	Positive charged surface: 376.51	Negative charged surface: 195.046	Volume: 298.25
Hydrophobic surface: 559.275	Hydrophilic surface: 17.874

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.