MMsINC Database Search


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

MMsINC code: MMs01000923

Type: Neutral
Formula: C₁₉H₂₄FN₅O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1NCCCCCC)N(C)C(=O)NC2=O

InChI:

InChI=1/C19H24FN5O2/c1-3-4-5-6-11-21-18-22-16-15(17(26)23-19(27)24(16)2)25(18)12-13-7-9-14(20)10-8-13/h7-10H,3-6,11-12H2,1-2H3,(H,21,22)(H,23,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.84 kcal/mol

Physical Properties
Molecular Weight: 373.432 g/mol	logS: -5.33004	SlogP: 3.6287	Reactive groups: 0

Topological Properties
Globularity: 0.0553579	Sterimol/B1: 3.71796	Sterimol/B2: 3.8182	Sterimol/B3: 6.59187
Sterimol/B4: 6.62791	Sterimol/L: 17.5954

Surface and Volume Properties
Accessible surface: 653.96	Positive charged surface: 457.896	Negative charged surface: 196.064	Volume: 355.625
Hydrophobic surface: 480.385	Hydrophilic surface: 173.575

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.