MMsINC Database Search


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

MMsINC code: MMs01168759

Type: Neutral
Formula: C₂₀H₂₅N₅O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)Nc1ccccc1OC)C

InChI:

InChI=1/C20H25N5O3/c1-14-21-16-7-8-25(20(26)23-17-5-3-4-6-18(17)27-2)13-15(16)19(22-14)24-9-11-28-12-10-24/h3-6H,7-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.518 kcal/mol

Physical Properties
Molecular Weight: 383.452 g/mol	logS: -2.90257	SlogP: 2.48679	Reactive groups: 0

Topological Properties
Globularity: 0.0858734	Sterimol/B1: 2.57151	Sterimol/B2: 4.01576	Sterimol/B3: 5.17719
Sterimol/B4: 7.67767	Sterimol/L: 16.6087

Surface and Volume Properties
Accessible surface: 648.693	Positive charged surface: 506.63	Negative charged surface: 142.062	Volume: 363
Hydrophobic surface: 569.314	Hydrophilic surface: 79.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.