MMsINC Database Search


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

MMsINC code: MMs01070168

Type: Neutral
Formula: C₂₁H₂₄FN₅O₂

SMILES:

Fc1cc(-n2nc(c3c2nc(cc3C(=O)NCCN2CCOCC2)C)C)ccc1

InChI:

InChI=1/C21H24FN5O2/c1-14-12-18(21(28)23-6-7-26-8-10-29-11-9-26)19-15(2)25-27(20(19)24-14)17-5-3-4-16(22)13-17/h3-5,12-13H,6-11H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.557 kcal/mol

Physical Properties
Molecular Weight: 397.454 g/mol	logS: -4.62165	SlogP: 2.23844	Reactive groups: 0

Topological Properties
Globularity: 0.0241645	Sterimol/B1: 2.03085	Sterimol/B2: 3.16069	Sterimol/B3: 3.4201
Sterimol/B4: 9.03588	Sterimol/L: 20.7357

Surface and Volume Properties
Accessible surface: 678.653	Positive charged surface: 467.815	Negative charged surface: 205.185	Volume: 375.25
Hydrophobic surface: 619.535	Hydrophilic surface: 59.118

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01070169
CHEMDIV-ZINC07003626