MMsINC Database Search


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

MMsINC code: MMs01849350

Type: Neutral
Formula: C₂₁H₂₂N₄O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C21H22N4O3/c1-12-5-6-15-14(7-12)18-19(25-15)21(24-11-23-18)22-10-13-8-16(26-2)20(28-4)17(9-13)27-3/h5-9,11,25H,10H2,1-4H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6817 kcal/mol

Physical Properties
Molecular Weight: 378.432 g/mol	logS: -4.8938	SlogP: 4.32382	Reactive groups: 0

Topological Properties
Globularity: 0.101442	Sterimol/B1: 3.7296	Sterimol/B2: 5.92669	Sterimol/B3: 5.93163
Sterimol/B4: 6.75033	Sterimol/L: 19.573

Surface and Volume Properties
Accessible surface: 684.86	Positive charged surface: 522.181	Negative charged surface: 157.051	Volume: 365.375
Hydrophobic surface: 560.366	Hydrophilic surface: 124.494

Pharmacophoric Properties
Hydrogen bond donors: 2	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.