MMsINC Database Search


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

MMsINC code: MMs00204550

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O(C)c1ccc(cc1)C=1NN=C(c2cc(ccc2N=1)CC)c1ccncc1

InChI:

InChI=1/C22H20N4O/c1-3-15-4-9-20-19(14-15)21(16-10-12-23-13-11-16)25-26-22(24-20)17-5-7-18(27-2)8-6-17/h4-14H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.568 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -5.65936	SlogP: 4.08647	Reactive groups: 0

Topological Properties
Globularity: 0.0638908	Sterimol/B1: 3.09574	Sterimol/B2: 3.35681	Sterimol/B3: 4.39949
Sterimol/B4: 9.22917	Sterimol/L: 18.0395

Surface and Volume Properties
Accessible surface: 624.562	Positive charged surface: 429.644	Negative charged surface: 194.918	Volume: 352.5
Hydrophobic surface: 531.973	Hydrophilic surface: 92.589

Pharmacophoric Properties
Hydrogen bond donors: 1	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.