MMsINC Database Search


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

MMsINC code: MMs01005880

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(N1CCc2c1cccc2)CCc1nc2cccnc2n1CCC

InChI:

InChI=1/C20H22N4O/c1-2-13-24-18(22-16-7-5-12-21-20(16)24)9-10-19(25)23-14-11-15-6-3-4-8-17(15)23/h3-8,12H,2,9-11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9276 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.02957	SlogP: 3.62954	Reactive groups: 0

Topological Properties
Globularity: 0.122884	Sterimol/B1: 2.35634	Sterimol/B2: 2.46349	Sterimol/B3: 5.56134
Sterimol/B4: 8.86224	Sterimol/L: 15.4007

Surface and Volume Properties
Accessible surface: 610.702	Positive charged surface: 420.132	Negative charged surface: 190.57	Volume: 335.25
Hydrophobic surface: 522.948	Hydrophilic surface: 87.754

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.