MMsINC Database Search


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

MMsINC code: MMs01854995

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O(CC)c1cc2c3ncnc(NCCc4ccc(OC)cc4)c3[nH]c2cc1

InChI:

InChI=1/C21H22N4O2/c1-3-27-16-8-9-18-17(12-16)19-20(25-18)21(24-13-23-19)22-11-10-14-4-6-15(26-2)7-5-14/h4-9,12-13,25H,3,10-11H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0904 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -4.75818	SlogP: 4.17297	Reactive groups: 0

Topological Properties
Globularity: 0.0210722	Sterimol/B1: 3.21292	Sterimol/B2: 4.13899	Sterimol/B3: 4.57544
Sterimol/B4: 4.97153	Sterimol/L: 23.828

Surface and Volume Properties
Accessible surface: 671.932	Positive charged surface: 470.26	Negative charged surface: 196.137	Volume: 352.875
Hydrophobic surface: 524.626	Hydrophilic surface: 147.306

Pharmacophoric Properties
Hydrogen bond donors: 2	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.