MMsINC Database Search


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

MMsINC code: MMs01167664

Type: Neutral
Formula: C₂₃H₂₈N₄O

SMILES:

O=C(NC1CCCCC1)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1C)C

InChI:

InChI=1/C23H28N4O/c1-16-11-12-17(2)21(14-16)27-22(23(28)24-18-8-5-4-6-9-18)15-19(25-27)20-10-7-13-26(20)3/h7,10-15,18H,4-6,8-9H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6814 kcal/mol

Physical Properties
Molecular Weight: 376.504 g/mol	logS: -4.64458	SlogP: 4.91634	Reactive groups: 0

Topological Properties
Globularity: 0.0959577	Sterimol/B1: 2.33193	Sterimol/B2: 3.68819	Sterimol/B3: 6.32123
Sterimol/B4: 7.19812	Sterimol/L: 17.2079

Surface and Volume Properties
Accessible surface: 640.546	Positive charged surface: 416.769	Negative charged surface: 223.777	Volume: 383.875
Hydrophobic surface: 572.325	Hydrophilic surface: 68.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.