MMsINC Database Search


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

MMsINC code: MMs02755662

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(N\N=C\c1ccc(N(C)C)cc1)c1cc2cc(ccc2nc1C)C

InChI:

InChI=1/C21H22N4O/c1-14-5-10-20-17(11-14)12-19(15(2)23-20)21(26)24-22-13-16-6-8-18(9-7-16)25(3)4/h5-13H,1-4H3,(H,24,26)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.275 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -4.84141	SlogP: 3.68154	Reactive groups: 0

Topological Properties
Globularity: 0.00442019	Sterimol/B1: 2.24468	Sterimol/B2: 2.5211	Sterimol/B3: 2.54975
Sterimol/B4: 8.64489	Sterimol/L: 20.7173

Surface and Volume Properties
Accessible surface: 654.279	Positive charged surface: 444.805	Negative charged surface: 204.486	Volume: 349.875
Hydrophobic surface: 572.755	Hydrophilic surface: 81.524

Pharmacophoric Properties
Hydrogen bond donors: 1	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.