MMsINC Database Search


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

MMsINC code: MMs01193943

Type: Neutral
Formula: C₂₁H₂₄FN₅O

SMILES:

Fc1ccccc1Cn1ccnc1CN(Cc1ccncc1)C(=O)NCCC

InChI:

InChI=1/C21H24FN5O/c1-2-9-25-21(28)27(14-17-7-10-23-11-8-17)16-20-24-12-13-26(20)15-18-5-3-4-6-19(18)22/h3-8,10-13H,2,9,14-16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2537 kcal/mol

Physical Properties
Molecular Weight: 381.455 g/mol	logS: -2.69791	SlogP: 4.3865	Reactive groups: 0

Topological Properties
Globularity: 0.10453	Sterimol/B1: 3.3991	Sterimol/B2: 4.01527	Sterimol/B3: 4.72665
Sterimol/B4: 8.49278	Sterimol/L: 17.6598

Surface and Volume Properties
Accessible surface: 651.494	Positive charged surface: 461.365	Negative charged surface: 190.128	Volume: 374.125
Hydrophobic surface: 540.632	Hydrophilic surface: 110.862

Pharmacophoric Properties
Hydrogen bond donors: 1	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.