MMsINC Database Search


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

MMsINC code: MMs03318197

Type: Tautomer
Formula: C₂₀H₂₆N₄O₃

SMILES:

OC=1N(c2ccc(cc2)C)C(=O)NC(=O)C=1/C(=N/CCN1CCCCC1)/C

InChI:

InChI=1/C20H26N4O3/c1-14-6-8-16(9-7-14)24-19(26)17(18(25)22-20(24)27)15(2)21-10-13-23-11-4-3-5-12-23/h6-9,26H,3-5,10-13H2,1-2H3,(H,22,25,27)/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0593 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -3.66324	SlogP: 2.76762	Reactive groups: 0

Topological Properties
Globularity: 0.104501	Sterimol/B1: 2.85987	Sterimol/B2: 2.95445	Sterimol/B3: 5.60477
Sterimol/B4: 8.94699	Sterimol/L: 16.9213

Surface and Volume Properties
Accessible surface: 633.137	Positive charged surface: 435.008	Negative charged surface: 198.129	Volume: 360
Hydrophobic surface: 507.81	Hydrophilic surface: 125.327

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:

Parent related molecule:

MMs03318196
PUBCHEM-ZINC05595815