MMsINC Database Search


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

MMsINC code: MMs01173233

Type: Neutral
Formula: C₂₁H₂₆FN₅O

SMILES:

Fc1cc(ccc1)C(=O)N1Cc2c(nc(nc2N2CCN(CC2)CC)C)CC1

InChI:

InChI=1/C21H26FN5O/c1-3-25-9-11-26(12-10-25)20-18-14-27(8-7-19(18)23-15(2)24-20)21(28)16-5-4-6-17(22)13-16/h4-6,13H,3,7-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.667 kcal/mol

Physical Properties
Molecular Weight: 383.471 g/mol	logS: -3.33245	SlogP: 2.53089	Reactive groups: 0

Topological Properties
Globularity: 0.146041	Sterimol/B1: 3.37244	Sterimol/B2: 4.31553	Sterimol/B3: 6.64817
Sterimol/B4: 7.39976	Sterimol/L: 14.635

Surface and Volume Properties
Accessible surface: 631.93	Positive charged surface: 449.628	Negative charged surface: 182.302	Volume: 368.625
Hydrophobic surface: 543.843	Hydrophilic surface: 88.087

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01173234
COMGENEX-ZINC05074516