MMsINC Database Search


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

MMsINC code: MMs00890797

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O(C)c1ccc(cc1)CCNC(=O)c1n(c2N=C3N(C=CC=C3C)C(=O)c2c1)C

InChI:

InChI=1/C22H22N4O3/c1-14-5-4-12-26-19(14)24-20-17(22(26)28)13-18(25(20)2)21(27)23-11-10-15-6-8-16(29-3)9-7-15/h4-9,12-13H,10-11H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9576 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -3.85693	SlogP: 3.32477	Reactive groups: 0

Topological Properties
Globularity: 0.0209205	Sterimol/B1: 2.79298	Sterimol/B2: 3.40049	Sterimol/B3: 4.01715
Sterimol/B4: 6.69449	Sterimol/L: 22.6484

Surface and Volume Properties
Accessible surface: 681.977	Positive charged surface: 441.751	Negative charged surface: 240.226	Volume: 372.375
Hydrophobic surface: 579.816	Hydrophilic surface: 102.161

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.