MMsINC Database Search


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

MMsINC code: MMs00640933

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C22H20N4O2/c27-21(25-12-14-26(15-13-25)22-23-10-5-11-24-22)20-16-6-1-3-8-18(16)28-19-9-4-2-7-17(19)20/h1-11,20H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.195 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.05309	SlogP: 3.063	Reactive groups: 0

Topological Properties
Globularity: 0.080285	Sterimol/B1: 2.3992	Sterimol/B2: 2.73373	Sterimol/B3: 5.10249
Sterimol/B4: 9.62602	Sterimol/L: 16.6664

Surface and Volume Properties
Accessible surface: 613.728	Positive charged surface: 414.083	Negative charged surface: 199.645	Volume: 351.5
Hydrophobic surface: 558.233	Hydrophilic surface: 55.495

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.