MMsINC Database Search


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

MMsINC code: MMs02610256

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

OC1CCN(CC1)c1nc(nc(c1)-c1cc(cnc1)-c1ccccc1)C

InChI:

InChI=1/C21H22N4O/c1-15-23-20(12-21(24-15)25-9-7-19(26)8-10-25)18-11-17(13-22-14-18)16-5-3-2-4-6-16/h2-6,11-14,19,26H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.094 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -4.43196	SlogP: 3.47512	Reactive groups: 0

Topological Properties
Globularity: 0.015192	Sterimol/B1: 2.00564	Sterimol/B2: 2.97115	Sterimol/B3: 3.23487
Sterimol/B4: 8.47825	Sterimol/L: 19.4358

Surface and Volume Properties
Accessible surface: 622.342	Positive charged surface: 415.361	Negative charged surface: 190.768	Volume: 343.875
Hydrophobic surface: 515.964	Hydrophilic surface: 106.378

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.